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

C18H17ClN2O4 — CID 41235805

IUPAC[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C18H17ClN2O4/c1-10(25-18(24)13-5-8-15(19)16(20)9-13)17(23)12-3-6-14(7-4-12)21-11(2)22/h3-10H,20H2,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyCGSNBMHWZXXPEF-SNVBAGLBSA-N
MW360.80 g/mol
LogP3.31
Rot. Bonds5

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

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 41235805) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID41235805
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C18H17ClN2O4/c1-10(25-18(24)13-5-8-15(19)16(20)9-13)17(23)12-3-6-14(7-4-12)21-11(2)22/h3-10H,20H2,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyCGSNBMHWZXXPEF-SNVBAGLBSA-N
XLogP3.31
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764934
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
[(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
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
methyl 5-[2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524938
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 41235805) is [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is CGSNBMHWZXXPEF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-10(25-18(24)13-5-8-15(19)16(20)9-13)17(23)12-3-6-14(7-4-12)21-11(2)22/h3-10H,20H2,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 360.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 41235805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).