(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H23ClN2O3 — CID 133120155

IUPAC(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cccc(Cl)c1)N1C[C@H]2CN(C3CCCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23ClN2O3/c20-15-5-3-4-13(8-15)17(23)22-10-14-9-21(16-6-1-2-7-16)11-19(14,12-22)18(24)25/h3-5,8,14,16H,1-2,6-7,9-12H2,(H,24,25)/t14-,19-/m1/s1
InChIKeyOPXXFEIUFSAGER-AUUYWEPGSA-N
MW362.86 g/mol
LogP2.74
Rot. Bonds3

About (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133120155) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133120155
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cccc(Cl)c1)N1C[C@H]2CN(C3CCCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23ClN2O3/c20-15-5-3-4-13(8-15)17(23)22-10-14-9-21(16-6-1-2-7-16)11-19(14,12-22)18(24)25/h3-5,8,14,16H,1-2,6-7,9-12H2,(H,24,25)/t14-,19-/m1/s1
InChIKeyOPXXFEIUFSAGER-AUUYWEPGSA-N
XLogP2.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883180
(3aS,6aS)-5-(3-chlorobenzoyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164639833
(3aR,6aR)-5-(4-chlorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72923826
(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72895649
(3aR,6aR)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133112554
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138127
(3aR,6aR)-2-cyclohexyl-5-(6-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86282900
(3aS,6aS)-2-cyclopentyl-5-(2,4-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72866439
(3aR,6aR)-2-cyclopentyl-5-(2,4-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135966
(3aS,6aS)-2-cyclopentyl-5-[2-(dimethylamino)benzoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72904835
[(1S,5S)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-(3-chlorophenyl)methanone
CID 98815728

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133120155) is (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1cccc(Cl)c1)N1C[C@H]2CN(C3CCCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OPXXFEIUFSAGER-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c20-15-5-3-4-13(8-15)17(23)22-10-14-9-21(16-6-1-2-7-16)11-19(14,12-22)18(24)25/h3-5,8,14,16H,1-2,6-7,9-12H2,(H,24,25)/t14-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 362.86 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133120155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).