cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid

C15H18O4 — CID 24722452

IUPACcis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C(=O)[C@H]2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C15H18O4/c1-19-13-7-3-5-11(9-13)14(16)10-4-2-6-12(8-10)15(17)18/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyWLLTZNKQSVRPKW-CMPLNLGQSA-N
MW262.31 g/mol
LogP2.77
Rot. Bonds4

About cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 24722452) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
PubChem CID24722452
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namecis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C(=O)[C@H]2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C15H18O4/c1-19-13-7-3-5-11(9-13)14(16)10-4-2-6-12(8-10)15(17)18/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyWLLTZNKQSVRPKW-CMPLNLGQSA-N
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
cyclohex-3-en-1-yl-(3-methoxyphenyl)methanone
CID 175706022
(3-methoxyphenyl)-(1-methylpiperidin-3-yl)methanone
CID 82389965
cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
CID 53471360
(3-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114962440
(3-methoxyphenyl)-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097286
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
3-(3-methoxybenzoyl)oxolan-2-one
CID 59244973
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid (CID 24722452) is cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid is COc1cccc(C(=O)[C@H]2CCC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is WLLTZNKQSVRPKW-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H18O4/c1-19-13-7-3-5-11(9-13)14(16)10-4-2-6-12(8-10)15(17)18/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H,17,18)/t10-,12+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).