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

C16H20ClNO3 — CID 118319568

IUPACcis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H20ClNO3/c1-18(15(19)11-5-3-7-13(17)9-11)14-8-4-6-12(10-14)16(20)21-2/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3/t12-,14+/m0/s1
InChIKeyNKSVNCBIQKDMJB-GXTWGEPZSA-N
MW309.79 g/mol
LogP3.14
Rot. Bonds3

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

cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate (PubChem CID 118319568) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate
PubChem CID118319568
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namecis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H20ClNO3/c1-18(15(19)11-5-3-7-13(17)9-11)14-8-4-6-12(10-14)16(20)21-2/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3/t12-,14+/m0/s1
InChIKeyNKSVNCBIQKDMJB-GXTWGEPZSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-cyclopropyl-N-methylbenzamide
CID 110726716
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
CID 156759054
3-chloro-N-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110686
3-chloro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
CID 110125598
3-chloro-N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-N-methylbenzamide
CID 110143758
N-[(3R)-3-[benzoyl(methyl)amino]cyclohexyl]-N-methylbenzamide
CID 143430707
3-chloro-N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 4940486
N-cyclobutyl-N-methyl-3-(methylamino)benzamide
CID 115160881
3-(chloromethyl)-N-cyclohexyl-N-methylbenzamide
CID 10611761
3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid
CID 61447304
N-cyclopentyl-3-hydroxy-N-methylbenzamide
CID 43243153
methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate
CID 142278489

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate (CID 118319568) is cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate?
The InChIKey is NKSVNCBIQKDMJB-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-18(15(19)11-5-3-7-13(17)9-11)14-8-4-6-12(10-14)16(20)21-2/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 118319568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).