[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

C19H26ClNO4 — CID 11908881

IUPAC[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C19H26ClNO4/c1-11-6-5-7-16(12(11)2)21-18(22)13(3)25-19(23)15-10-14(20)8-9-17(15)24-4/h8-13,16H,5-7H2,1-4H3,(H,21,22)/t11-,12-,13-,16+/m1/s1
InChIKeyVNXPSTYPWKWIJC-JXFSHQFZSA-N
MW367.87 g/mol
LogP3.83
Rot. Bonds5

About [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (PubChem CID 11908881) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
PubChem CID11908881
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C19H26ClNO4/c1-11-6-5-7-16(12(11)2)21-18(22)13(3)25-19(23)15-10-14(20)8-9-17(15)24-4/h8-13,16H,5-7H2,1-4H3,(H,21,22)/t11-,12-,13-,16+/m1/s1
InChIKeyVNXPSTYPWKWIJC-JXFSHQFZSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 11930737
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 18078225
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 11925863
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738486
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (CID 11908881) is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The InChIKey is VNXPSTYPWKWIJC-JXFSHQFZSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-11-6-5-7-16(12(11)2)21-18(22)13(3)25-19(23)15-10-14(20)8-9-17(15)24-4/h8-13,16H,5-7H2,1-4H3,(H,21,22)/t11-,12-,13-,16+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate has a molecular weight of 367.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 11908881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).