[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

C18H18ClNO3 — CID 7764866

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1C
InChIInChI=1S/C18H18ClNO3/c1-10-4-5-13(8-11(10)2)17(21)12(3)23-18(22)14-6-7-15(19)16(20)9-14/h4-9,12H,20H2,1-3H3/t12-/m0/s1
InChIKeyKPWVRJSRMOSPRJ-LBPRGKRZSA-N
MW331.80 g/mol
LogP3.97
Rot. Bonds4

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 7764866) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID7764866
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1C
InChIInChI=1S/C18H18ClNO3/c1-10-4-5-13(8-11(10)2)17(21)12(3)23-18(22)14-6-7-15(19)16(20)9-14/h4-9,12H,20H2,1-3H3/t12-/m0/s1
InChIKeyKPWVRJSRMOSPRJ-LBPRGKRZSA-N
XLogP3.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.97
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-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
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-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
methyl 5-[2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524938
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 7764866) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is KPWVRJSRMOSPRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-10-4-5-13(8-11(10)2)17(21)12(3)23-18(22)14-6-7-15(19)16(20)9-14/h4-9,12H,20H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 331.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7764866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).