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

C17H20NO5- — CID 6939063

IUPACcis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H21NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,2-6H2,1H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m0/s1
InChIKeyIOLUJWPGKYFKOB-UONOGXRCSA-M
MW318.35 g/mol
LogP1.36
Rot. Bonds5

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

cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6939063) has the molecular formula C17H20NO5- and a molecular weight of 318.35 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6939063
Molecular FormulaC17H20NO5-
Molecular Weight318.35 g/mol
Exact Mass318.13
IUPAC Namecis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H21NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,2-6H2,1H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m0/s1
InChIKeyIOLUJWPGKYFKOB-UONOGXRCSA-M
XLogP1.36
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
ethyl 4-[[2-(cyclopentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109132150
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013499
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131183
ethyl 4-(azepane-2-carbonylamino)benzoate
CID 64564434

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 6939063) is cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate is CCOC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is IOLUJWPGKYFKOB-UONOGXRCSA-M. The full InChI is InChI=1S/C17H21NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,2-6H2,1H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate?
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6939063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).