[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

C17H23ClN2O3 — CID 7614757

IUPAC[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c1-11(16(21)20(2)13-6-4-3-5-7-13)23-17(22)12-8-9-14(18)15(19)10-12/h8-11,13H,3-7,19H2,1-2H3/t11-/m1/s1
InChIKeyMHQMZCFRBZZKDJ-LLVKDONJSA-N
MW338.84 g/mol
LogP3.26
Rot. Bonds4

About [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 7614757) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID7614757
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c1-11(16(21)20(2)13-6-4-3-5-7-13)23-17(22)12-8-9-14(18)15(19)10-12/h8-11,13H,3-7,19H2,1-2H3/t11-/m1/s1
InChIKeyMHQMZCFRBZZKDJ-LLVKDONJSA-N
XLogP3.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859663
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxybenzamide
CID 51142647
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7487209

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 7614757) is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is MHQMZCFRBZZKDJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(16(21)20(2)13-6-4-3-5-7-13)23-17(22)12-8-9-14(18)15(19)10-12/h8-11,13H,3-7,19H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 338.84 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7614757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).