1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one

C123H221N19O12 — CID 159232955

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CC(C#N)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCC[C@@H](C#N)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCC[C@H](C#N)C2)CC1.CC(C)(C)CC(=O)N1CCN(C2CCOC2)CC1.CC(C)(C)CC(=O)N1C[C@@H]2CCN[C@@H]2C1.CN(C1CCN(C(=O)CC(C)(C)C)CC1)[C@@H]1CCOC1.C[C@@H]1COCCN1C1CCN(C(=O)CC(C)(C)C)CC1.C[C@H]1COCCN1C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/2C17H29N3O.3C16H30N2O2.C15H25N3O.C14H26N2O2.C12H22N2O/c2*1-17(2,3)11-16(21)19-9-6-15(7-10-19)20-8-4-5-14(12-18)13-20;1-16(2,3)11-15(19)18-8-5-13(6-9-18)17(4)14-7-10-20-12-14;2*1-13-12-20-10-9-18(13)14-5-7-17(8-6-14)15(19)11-16(2,3)4;1-15(2,3)8-14(19)17-6-4-13(5-7-17)18-10-12(9-16)11-18;1-14(2,3)10-13(17)16-7-5-15(6-8-16)12-4-9-18-11-12;1-12(2,3)6-11(15)14-7-9-4-5-13-10(9)8-14/h2*14-15H,4-11,13H2,1-3H3;3*13-14H,5-12H2,1-4H3;12-13H,4-8,10-11H2,1-3H3;12H,4-11H2,1-3H3;9-10,13H,4-8H2,1-3H3/t3*14-;2*13-;;;9-,10+/m10110..0/s1
InChIKeyKTCZWDHTXKLMJW-OXHRUSJLSA-N
MW2158.24 g/mol
LogP16.17
Rot. Bonds16

About 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one (PubChem CID 159232955) has the molecular formula C123H221N19O12 and a molecular weight of 2158.24 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one
PubChem CID159232955
Molecular FormulaC123H221N19O12
Molecular Weight2158.24 g/mol
Exact Mass2156.73
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CC(C#N)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCC[C@@H](C#N)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCC[C@H](C#N)C2)CC1.CC(C)(C)CC(=O)N1CCN(C2CCOC2)CC1.CC(C)(C)CC(=O)N1C[C@@H]2CCN[C@@H]2C1.CN(C1CCN(C(=O)CC(C)(C)C)CC1)[C@@H]1CCOC1.C[C@@H]1COCCN1C1CCN(C(=O)CC(C)(C)C)CC1.C[C@H]1COCCN1C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/2C17H29N3O.3C16H30N2O2.C15H25N3O.C14H26N2O2.C12H22N2O/c2*1-17(2,3)11-16(21)19-9-6-15(7-10-19)20-8-4-5-14(12-18)13-20;1-16(2,3)11-15(19)18-8-5-13(6-9-18)17(4)14-7-10-20-12-14;2*1-13-12-20-10-9-18(13)14-5-7-17(8-6-14)15(19)11-16(2,3)4;1-15(2,3)8-14(19)17-6-4-13(5-7-17)18-10-12(9-16)11-18;1-14(2,3)10-13(17)16-7-5-15(6-8-16)12-4-9-18-11-12;1-12(2,3)6-11(15)14-7-9-4-5-13-10(9)8-14/h2*14-15H,4-11,13H2,1-3H3;3*13-14H,5-12H2,1-4H3;12-13H,4-8,10-11H2,1-3H3;12H,4-11H2,1-3H3;9-10,13H,4-8H2,1-3H3/t3*14-;2*13-;;;9-,10+/m10110..0/s1
InChIKeyKTCZWDHTXKLMJW-OXHRUSJLSA-N
XLogP16.17
TPSA305.48 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002158.24
LogP ≤ 516.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one (CID 159232955) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(N2CC(C#N)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCC[C@@H](C#N)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCC[C@H](C#N)C2)CC1.CC(C)(C)CC(=O)N1CCN(C2CCOC2)CC1.CC(C)(C)CC(=O)N1C[C@@H]2CCN[C@@H]2C1.CN(C1CCN(C(=O)CC(C)(C)C)CC1)[C@@H]1CCOC1.C[C@@H]1COCCN1C1CCN(C(=O)CC(C)(C)C)CC1.C[C@H]1COCCN1C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one?
The InChIKey is KTCZWDHTXKLMJW-OXHRUSJLSA-N. The full InChI is InChI=1S/2C17H29N3O.3C16H30N2O2.C15H25N3O.C14H26N2O2.C12H22N2O/c2*1-17(2,3)11-16(21)19-9-6-15(7-10-19)20-8-4-5-14(12-18)13-20;1-16(2,3)11-15(19)18-8-5-13(6-9-18)17(4)14-7-10-20-12-14;2*1-13-12-20-10-9-18(13)14-5-7-17(8-6-14)15(19)11-16(2,3)4;1-15(2,3)8-14(19)17-6-4-13(5-7-17)18-10-12(9-16)11-18;1-14(2,3)10-13(17)16-7-5-15(6-8-16)12-4-9-18-11-12;1-12(2,3)6-11(15)14-7-9-4-5-13-10(9)8-14/h2*14-15H,4-11,13H2,1-3H3;3*13-14H,5-12H2,1-4H3;12-13H,4-8,10-11H2,1-3H3;12H,4-11H2,1-3H3;9-10,13H,4-8H2,1-3H3/t3*14-;2*13-;;;9-,10+/m10110..0/s1.
What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one has a molecular weight of 2158.24 g/mol, XLogP of 16.17, 16 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one;1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]azetidine-3-carbonitrile;(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;(3S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carbonitrile;3,3-dimethyl-1-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-[methyl-[(3R)-oxolan-3-yl]amino]piperidin-1-yl]butan-1-one;3,3-dimethyl-1-[4-(oxolan-3-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 159232955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).