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

C15H29ClN2O — CID 120656345

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethylheptan-1-one;hydrochloride
SMILESCCCCC(CC)CC(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-3-5-6-12(4-2)7-15(18)17-10-13-8-16-9-14(13)11-17;/h12-14,16H,3-11H2,1-2H3;1H/t12?,13-,14+;
InChIKeyRMGBYCFNYXPFDV-PCMHIUKPSA-N
MW288.86 g/mol
LogP2.69
Rot. Bonds6

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethylheptan-1-one;hydrochloride (PubChem CID 120656345) has the molecular formula C15H29ClN2O and a molecular weight of 288.86 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-ethylheptan-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-ethylheptan-1-one;hydrochloride
PubChem CID120656345
Molecular FormulaC15H29ClN2O
Molecular Weight288.86 g/mol
Exact Mass288.20
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethylheptan-1-one;hydrochloride
SMILESCCCCC(CC)CC(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-3-5-6-12(4-2)7-15(18)17-10-13-8-16-9-14(13)11-17;/h12-14,16H,3-11H2,1-2H3;1H/t12?,13-,14+;
InChIKeyRMGBYCFNYXPFDV-PCMHIUKPSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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
1-(azetidin-3-yl)-4-ethyloctan-2-one
CID 116582162
1-(3-ethylheptanoyl)piperidine-4-carboxylic acid
CID 119166750
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propoxypropan-1-one
CID 66212186
4-(3-ethylheptanoyl)morpholine-2-carboxylic acid
CID 119239968
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-butylphenyl)ethanone
CID 120657773
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
CID 120658262
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 66211596
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603485
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
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-diethyl-5-oxopentanamide
CID 120659532

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-ethylheptan-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-ethylheptan-1-one;hydrochloride (CID 120656345) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethylheptan-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-ethylheptan-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-ethylheptan-1-one;hydrochloride is CCCCC(CC)CC(=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-ethylheptan-1-one;hydrochloride?
The InChIKey is RMGBYCFNYXPFDV-PCMHIUKPSA-N. The full InChI is InChI=1S/C15H28N2O.ClH/c1-3-5-6-12(4-2)7-15(18)17-10-13-8-16-9-14(13)11-17;/h12-14,16H,3-11H2,1-2H3;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-ethylheptan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethylheptan-1-one;hydrochloride has a molecular weight of 288.86 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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-ethylheptan-1-one;hydrochloride is sourced from PubChem (CID 120656345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).