cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

C16H17NO5-2 — CID 7494747

IUPACcis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H19NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-13H,1-4,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-,13+/m1/s1
InChIKeyKRLMJYWEFWIVGM-OLZOCXBDSA-L
MW303.31 g/mol
LogP-0.53
Rot. Bonds5

About cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7494747) has the molecular formula C16H17NO5-2 and a molecular weight of 303.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID7494747
Molecular FormulaC16H17NO5-2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namecis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H19NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-13H,1-4,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-,13+/m1/s1
InChIKeyKRLMJYWEFWIVGM-OLZOCXBDSA-L
XLogP-0.53
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978999
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
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-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6926407

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 7494747) is cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is O=C([O-])Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is KRLMJYWEFWIVGM-OLZOCXBDSA-L. The full InChI is InChI=1S/C16H19NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-13H,1-4,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 303.31 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7494747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).