2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate

C15H15NO5-2 — CID 6940402

IUPAC2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
SMILESO=C([O-])c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H17NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10+/m1/s1
InChIKeyMOCBXALUGVMLMU-ZJUUUORDSA-L
MW289.29 g/mol
LogP-0.46
Rot. Bonds4

About 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate

2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate (PubChem CID 6940402) has the molecular formula C15H15NO5-2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
PubChem CID6940402
Molecular FormulaC15H15NO5-2
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
SMILESO=C([O-])c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H17NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10+/m1/s1
InChIKeyMOCBXALUGVMLMU-ZJUUUORDSA-L
XLogP-0.46
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-[(2-carbamoylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920114
trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7429966
trans-(1R,2R)-2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6937463
trans-(1S,2S)-2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6940396
2-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 78429348
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 6990965
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
2-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103977919
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
The IUPAC name of 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate (CID 6940402) is 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate is O=C([O-])c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-].
What is the InChIKey of 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
The InChIKey is MOCBXALUGVMLMU-ZJUUUORDSA-L. The full InChI is InChI=1S/C15H17NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10+/m1/s1.
What are the key properties of 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate has a molecular weight of 289.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 6940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).