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

C17H23NO3 — CID 124552970

IUPACcis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1[C@H](C)NC(=O)[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-11-6-3-4-9-15(11)12(2)18-16(19)13-7-5-8-14(10-13)17(20)21/h3-4,6,9,12-14H,5,7-8,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+,14-/m0/s1
InChIKeyZEIHVEGDQGEOHH-MJBXVCDLSA-N
MW289.38 g/mol
LogP3.06
Rot. Bonds4

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

cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124552970) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124552970
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namecis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1[C@H](C)NC(=O)[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-11-6-3-4-9-15(11)12(2)18-16(19)13-7-5-8-14(10-13)17(20)21/h3-4,6,9,12-14H,5,7-8,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+,14-/m0/s1
InChIKeyZEIHVEGDQGEOHH-MJBXVCDLSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1R)-1-(2-methylphenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881612
(3S)-N-[1-(2-methylphenyl)ethyl]piperidine-3-carboxamide
CID 81140463
2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]cyclopentane-1-carboxamide
CID 81380549
3-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783147
(2R,5S)-5-[1-(2-methylphenyl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102944480
cis-(1R,3S)-3-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124674627
1-benzyl-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 47072278
2-(cyclopentanecarbonylamino)-2-(2-methylphenyl)acetic acid
CID 82090476
(2S,4S)-N-[1-(2,3-dimethylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120633740
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-3-carboxamide
CID 95877697
N-[1-(2-aminophenyl)ethyl]cyclopentanecarboxamide
CID 43297876
cis-(1S,3R)-3-(1-thiophen-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114091689

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 124552970) is cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccccc1[C@H](C)NC(=O)[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZEIHVEGDQGEOHH-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-6-3-4-9-15(11)12(2)18-16(19)13-7-5-8-14(10-13)17(20)21/h3-4,6,9,12-14H,5,7-8,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+,14-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124552970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).