cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid

C15H18O3 — CID 91654759

IUPACcis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(C(=O)C[C@H]2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C15H18O3/c1-10-4-2-6-12(8-10)14(16)9-11-5-3-7-13(11)15(17)18/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyNPMUCUJKBYLKQK-YPMHNXCESA-N
MW246.31 g/mol
LogP3.07
Rot. Bonds4

About cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 91654759) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID91654759
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namecis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(C(=O)C[C@H]2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C15H18O3/c1-10-4-2-6-12(8-10)14(16)9-11-5-3-7-13(11)15(17)18/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyNPMUCUJKBYLKQK-YPMHNXCESA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411627
4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722573
2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411629
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722531
cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 90476300
2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411634
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-(1,3-dioxolan-2-yl)-1-(3-methylphenyl)ethanone
CID 66570584
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
2-[(1S)-2-(3-methylbenzoyl)cyclohex-2-en-1-yl]-1-(3-methylphenyl)ethanone
CID 122385088

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 91654759) is cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid is Cc1cccc(C(=O)C[C@H]2CCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is NPMUCUJKBYLKQK-YPMHNXCESA-N. The full InChI is InChI=1S/C15H18O3/c1-10-4-2-6-12(8-10)14(16)9-11-5-3-7-13(11)15(17)18/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.07, 4 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-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91654759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).