2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H18ClNO3 — CID 102890307

IUPAC2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-9-5-6-10(7-13(9)17)15(19)18-8-11-3-2-4-12(11)14(18)16(20)21/h5-7,11-12,14H,2-4,8H2,1H3,(H,20,21)
InChIKeyDAMAKVRPZUOHFT-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.97
Rot. Bonds2

About 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890307) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890307
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-9-5-6-10(7-13(9)17)15(19)18-8-11-3-2-4-12(11)14(18)16(20)21/h5-7,11-12,14H,2-4,8H2,1H3,(H,20,21)
InChIKeyDAMAKVRPZUOHFT-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890574
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890424
2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890783
2-(1-methyl-2-oxopyridine-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891536
2-(3-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890595
(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469893
2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890796
2-(2-hydroxy-3-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890380
2-(3-methylpyridine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891420
2-(3-hydroxy-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891440
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890307) is 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is DAMAKVRPZUOHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-9-5-6-10(7-13(9)17)15(19)18-8-11-3-2-4-12(11)14(18)16(20)21/h5-7,11-12,14H,2-4,8H2,1H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).