1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride

C15H29ClN2O2 — CID 120659422

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
SMILESCC(C)CC(C)OCCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H28N2O2.ClH/c1-11(2)6-12(3)19-5-4-15(18)17-9-13-7-16-8-14(13)10-17;/h11-14,16H,4-10H2,1-3H3;1H/t12?,13-,14+;
InChIKeyDJGLVTZPSKHDFY-PCMHIUKPSA-N
MW304.86 g/mol
LogP1.93
Rot. Bonds6

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride (PubChem CID 120659422) has the molecular formula C15H29ClN2O2 and a molecular weight of 304.86 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
PubChem CID120659422
Molecular FormulaC15H29ClN2O2
Molecular Weight304.86 g/mol
Exact Mass304.19
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
SMILESCC(C)CC(C)OCCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H28N2O2.ClH/c1-11(2)6-12(3)19-5-4-15(18)17-9-13-7-16-8-14(13)10-17;/h11-14,16H,4-10H2,1-3H3;1H/t12?,13-,14+;
InChIKeyDJGLVTZPSKHDFY-PCMHIUKPSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.86
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propoxypropan-1-one
CID 66212186
1-(4-hydroxypiperidin-1-yl)-3-(4-methylpentan-2-yloxy)propan-1-one
CID 71856930
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 120660164
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119520484
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119546517
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119647919
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
CID 120658559
3-(4-methylpentan-2-yloxy)-N-pyrrolidin-3-ylpropanamide
CID 119453788
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 120659592
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119634234
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
6-methyl-1-[3-(4-methylpentan-2-yloxy)propanoyl]piperidine-3-carboxylic acid
CID 122113402

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride (CID 120659422) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride is CC(C)CC(C)OCCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride?
The InChIKey is DJGLVTZPSKHDFY-PCMHIUKPSA-N. The full InChI is InChI=1S/C15H28N2O2.ClH/c1-11(2)6-12(3)19-5-4-15(18)17-9-13-7-16-8-14(13)10-17;/h11-14,16H,4-10H2,1-3H3;1H/t12?,13-,14+;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride has a molecular weight of 304.86 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120659422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).