trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H23NO4 — CID 124716098

IUPACtrans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc([C@H](C)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-11(12-6-5-7-13(10-12)22-2)18-16(19)14-8-3-4-9-15(14)17(20)21/h5-7,10-11,14-15H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)/t11-,14+,15+/m0/s1
InChIKeyQIUBJVNTKYKXKC-NILFDRSVSA-N
MW305.37 g/mol
LogP2.76
Rot. Bonds5

About trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124716098) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124716098
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametrans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc([C@H](C)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-11(12-6-5-7-13(10-12)22-2)18-16(19)14-8-3-4-9-15(14)17(20)21/h5-7,10-11,14-15H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)/t11-,14+,15+/m0/s1
InChIKeyQIUBJVNTKYKXKC-NILFDRSVSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-Methoxybenzyl)Palmitamide
CID 71765531
(9Z,12Z)-N-(3-Methoxybenzyl)Octadeca-9,12-Dienamide
CID 73346043
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427
3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
N-(3-Methoxybenzyl)oleamide
CID 73346080
N-((3-Methoxyphenyl)methyl)octadeca-9,12,15-trienamide, (9Z,12Z,15Z)-
CID 73353637
6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
N-(3-methoxybenzyl)-N'-(4-phenylbutan-2-yl)pentanediamide
CID 5145094
6-{[(4-Methoxybenzyl)amino]carbonyl}-4-methylcyclohex-3-ene-1-carboxylic acid
CID 22331392
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
3-[2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-phenoxyphenyl]propanoic acid
CID 46887177

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 124716098) is trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1cccc([C@H](C)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QIUBJVNTKYKXKC-NILFDRSVSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(12-6-5-7-13(10-12)22-2)18-16(19)14-8-3-4-9-15(14)17(20)21/h5-7,10-11,14-15H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)/t11-,14+,15+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124716098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).