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

C14H27ClN2O — CID 120658559

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
SMILESCCC(CC(=O)N1C[C@H]2CNC[C@H]2C1)C(C)C.Cl
InChIInChI=1S/C14H26N2O.ClH/c1-4-11(10(2)3)5-14(17)16-8-12-6-15-7-13(12)9-16;/h10-13,15H,4-9H2,1-3H3;1H/t11?,12-,13+;
InChIKeyXBBVARLWVPIACQ-XCJHQLQTSA-N
MW274.84 g/mol
LogP2.16
Rot. Bonds4

About 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

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 (PubChem CID 120658559) has the molecular formula C14H27ClN2O and a molecular weight of 274.84 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-ethyl-4-methylpentan-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-ethyl-4-methylpentan-1-one;hydrochloride
PubChem CID120658559
Molecular FormulaC14H27ClN2O
Molecular Weight274.84 g/mol
Exact Mass274.18
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
SMILESCCC(CC(=O)N1C[C@H]2CNC[C@H]2C1)C(C)C.Cl
InChIInChI=1S/C14H26N2O.ClH/c1-4-11(10(2)3)5-14(17)16-8-12-6-15-7-13(12)9-16;/h10-13,15H,4-9H2,1-3H3;1H/t11?,12-,13+;
InChIKeyXBBVARLWVPIACQ-XCJHQLQTSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.84
LogP ≤ 52.16
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-ethyl-4-methylpentan-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-ethylheptan-1-one;hydrochloride
CID 120656345
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
CID 120658262
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547
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-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
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-[(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-[(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
N-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide;hydrochloride
CID 120655829
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 120657445

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-ethyl-4-methylpentan-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-ethyl-4-methylpentan-1-one;hydrochloride (CID 120658559) is 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.
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-ethyl-4-methylpentan-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-ethyl-4-methylpentan-1-one;hydrochloride is CCC(CC(=O)N1C[C@H]2CNC[C@H]2C1)C(C)C.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-ethyl-4-methylpentan-1-one;hydrochloride?
The InChIKey is XBBVARLWVPIACQ-XCJHQLQTSA-N. The full InChI is InChI=1S/C14H26N2O.ClH/c1-4-11(10(2)3)5-14(17)16-8-12-6-15-7-13(12)9-16;/h10-13,15H,4-9H2,1-3H3;1H/t11?,12-,13+;.
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-ethyl-4-methylpentan-1-one;hydrochloride?
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 has a molecular weight of 274.84 g/mol, XLogP of 2.16, 4 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-ethyl-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 120658559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).