1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C17H29N3O2 — CID 120657949

IUPAC1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H29N3O2/c1-17(2,3)7-15(21)20-6-4-5-14(20)16(22)19-10-12-8-18-9-13(12)11-19/h12-14,18H,4-11H2,1-3H3/t12-,13+,14?
InChIKeyDFJRKYLTRQFRBF-PBWFPOADSA-N
MW307.44 g/mol
LogP1.09
Rot. Bonds2

About 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 120657949) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID120657949
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H29N3O2/c1-17(2,3)7-15(21)20-6-4-5-14(20)16(22)19-10-12-8-18-9-13(12)11-19/h12-14,18H,4-11H2,1-3H3/t12-,13+,14?
InChIKeyDFJRKYLTRQFRBF-PBWFPOADSA-N
XLogP1.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]propan-1-one
CID 120655551
1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119415727
1-[2-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119410683
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 66211596
(3R)-1-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 95332251
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119594164
3,3-dimethyl-1,5-bis[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pentane-1,5-dione
CID 10928641
3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119544158
N-(2-aminoethyl)-1-[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 119480372
1-(3,3-dimethylbutanoyl)-N-(2-pyrrolidin-3-ylethyl)pyrrolidine-2-carboxamide
CID 119535072
1-[2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)piperidin-1-yl]propan-1-one
CID 71924100
1-(3,3-dimethylbutanoyl)-N-piperidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119425971

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 120657949) is 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCC1C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DFJRKYLTRQFRBF-PBWFPOADSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2,3)7-15(21)20-6-4-5-14(20)16(22)19-10-12-8-18-9-13(12)11-19/h12-14,18H,4-11H2,1-3H3/t12-,13+,14?.
What are the key properties of 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 307.44 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 120657949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).