trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 800075

IUPACtrans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-21-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(19)20/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyIJVLENARSSQFSI-STQMWFEESA-N
MW291.35 g/mol
LogP2.20
Rot. Bonds5

About trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 800075) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID800075
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-21-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(19)20/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyIJVLENARSSQFSI-STQMWFEESA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106259952
cis-(1R,2S)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232053
cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232047
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
2-[[2-(3-phenylpropoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989800
2-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976878
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
N-[(2-methoxyphenyl)methyl]-N'-[(1S,2S)-2-methylcyclohexyl]oxamide
CID 124605769
(2S,3R)-2-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 91923723
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 800075) is trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is COc1ccccc1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IJVLENARSSQFSI-STQMWFEESA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(19)20/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 800075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).