cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H25NO3 — CID 11922211

IUPACcis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO3/c1-11-8-9-12(2)16(10-11)13(3)19-17(20)14-6-4-5-7-15(14)18(21)22/h8-10,13-15H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyYWCJWEKQAAACAB-KFWWJZLASA-N
MW303.40 g/mol
LogP3.37
Rot. Bonds4

About cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11922211) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11922211
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namecis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO3/c1-11-8-9-12(2)16(10-11)13(3)19-17(20)14-6-4-5-7-15(14)18(21)22/h8-10,13-15H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyYWCJWEKQAAACAB-KFWWJZLASA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868401
trans-(1S,2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922406
N-[1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 6469818
cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11894168
trans-(1R,2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 124719319
(2S)-N-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61180295
2-[1-(4-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974742
cis-(1R,2S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922138
cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554
2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974946
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 11922211) is cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YWCJWEKQAAACAB-KFWWJZLASA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-8-9-12(2)16(10-11)13(3)19-17(20)14-6-4-5-7-15(14)18(21)22/h8-10,13-15H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t13-,14-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11922211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).