cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate

C15H18ClNO3 — CID 156759054

IUPACcis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3/c1-20-15(19)11-5-3-7-13(9-11)17-14(18)10-4-2-6-12(16)8-10/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyVKPWYLSUSIDIIK-WCQYABFASA-N
MW295.77 g/mol
LogP2.80
Rot. Bonds3

About cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 156759054) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID156759054
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namecis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3/c1-20-15(19)11-5-3-7-13(9-11)17-14(18)10-4-2-6-12(16)8-10/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyVKPWYLSUSIDIIK-WCQYABFASA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1S,3R)-3-hydroxycyclohexyl]benzamide
CID 95983840
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-fluorobenzamide
CID 71561313
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate
CID 118319568
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
3-chloro-N-(3-methylcyclopentyl)benzamide
CID 114549458
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
3-chloro-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120602026
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
N-(4-aminocyclohexyl)-3-chlorobenzamide
CID 62313478
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-chlorobenzamide
CID 98815691

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate (CID 156759054) is cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is VKPWYLSUSIDIIK-WCQYABFASA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-20-15(19)11-5-3-7-13(9-11)17-14(18)10-4-2-6-12(16)8-10/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,17,18)/t11-,13+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 156759054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).