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

C17H23NO4 — CID 124716099

IUPACcis-(1R,2S)-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-TUKIKUTGSA-N
MW305.37 g/mol
LogP2.76
Rot. Bonds5

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

cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124716099) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124716099
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namecis-(1R,2S)-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-TUKIKUTGSA-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

trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
2-amino-N-[1-(3-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 64823175
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010
(2R,5S)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945502
5-[[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688768
N-[1-(3-methoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55229579
N-[(1R)-1-(3-methoxyphenyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 81373141
N-[1-(3-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280218
3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17265803
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 124716099) is cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-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 cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QIUBJVNTKYKXKC-TUKIKUTGSA-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 cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-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 cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124716099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).