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

C12H15ClN2O3 — CID 9417245

IUPAC[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)N(C)C
InChIInChI=1S/C12H15ClN2O3/c1-7(11(16)15(2)3)18-12(17)8-4-5-9(13)10(14)6-8/h4-7H,14H2,1-3H3/t7-/m1/s1
InChIKeyYMLFPQVAXPAKRZ-SSDOTTSWSA-N
MW270.72 g/mol
LogP1.56
Rot. Bonds3

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

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 9417245) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID9417245
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)N(C)C
InChIInChI=1S/C12H15ClN2O3/c1-7(11(16)15(2)3)18-12(17)8-4-5-9(13)10(14)6-8/h4-7H,14H2,1-3H3/t7-/m1/s1
InChIKeyYMLFPQVAXPAKRZ-SSDOTTSWSA-N
XLogP1.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.56
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-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7614757
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60665667
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 9417245) is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)N(C)C.
What is the InChIKey of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is YMLFPQVAXPAKRZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(11(16)15(2)3)18-12(17)8-4-5-9(13)10(14)6-8/h4-7H,14H2,1-3H3/t7-/m1/s1.
What are the key properties of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 270.72 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9417245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).