cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid

C15H18O3 — CID 90476274

IUPACcis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
SMILESCc1cccc(C(=O)[C@@H]2CCC[C@@H]2C(=O)O)c1C
InChIInChI=1S/C15H18O3/c1-9-5-3-6-11(10(9)2)14(16)12-7-4-8-13(12)15(17)18/h3,5-6,12-13H,4,7-8H2,1-2H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyFQEGSIOKFYJWIQ-OLZOCXBDSA-N
MW246.31 g/mol
LogP2.99
Rot. Bonds3

About cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 90476274) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
PubChem CID90476274
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namecis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
SMILESCc1cccc(C(=O)[C@@H]2CCC[C@@H]2C(=O)O)c1C
InChIInChI=1S/C15H18O3/c1-9-5-3-6-11(10(9)2)14(16)12-7-4-8-13(12)15(17)18/h3,5-6,12-13H,4,7-8H2,1-2H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyFQEGSIOKFYJWIQ-OLZOCXBDSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dimethylphenyl)-(2-methylcyclopentyl)methanone
CID 107186866
cis-(1R,2S)-2-(2-methylbenzoyl)cyclopentane-1-carboxylic acid
CID 24722312
cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722414
[2-(aminomethyl)cyclohexyl]-(2,3-dimethylphenyl)methanone
CID 116584561
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944535
2-[(2-bromo-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106703293
2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone
CID 112743626
(2,3-dimethylphenyl)-(4-ethylcyclohexyl)methanone
CID 65392680
3-(2,3-dimethylbenzoyl)cyclohexan-1-one
CID 79625320
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
2-[(2-chloro-3-methylbenzoyl)amino]cyclooctane-1-carboxylic acid
CID 120532932

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid (CID 90476274) is cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid is Cc1cccc(C(=O)[C@@H]2CCC[C@@H]2C(=O)O)c1C.
What is the InChIKey of cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is FQEGSIOKFYJWIQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-5-3-6-11(10(9)2)14(16)12-7-4-8-13(12)15(17)18/h3,5-6,12-13H,4,7-8H2,1-2H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90476274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).