4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate

C15H15NO5-2 — CID 6944194

IUPAC4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m1/s1
InChIKeyULAUXEJKVWFIPU-VXGBXAGGSA-L
MW289.29 g/mol
LogP-0.46
Rot. Bonds4

About 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate

4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate (PubChem CID 6944194) has the molecular formula C15H15NO5-2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
PubChem CID6944194
Molecular FormulaC15H15NO5-2
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m1/s1
InChIKeyULAUXEJKVWFIPU-VXGBXAGGSA-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

Analyze 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 56972207
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
2-[(3-chlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 4744720
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6980152
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
trans-(1S,2S)-2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7366932

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
The IUPAC name of 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate (CID 6944194) is 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
The InChIKey is ULAUXEJKVWFIPU-VXGBXAGGSA-L. The full InChI is InChI=1S/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate?
4-[[(1R,2R)-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 4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 6944194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).