(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate

C16H14ClNO3 — CID 129239472

IUPAC(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
SMILESNC(=O)C(C(=O)OCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c17-13-8-6-11(7-9-13)10-21-16(20)14(15(18)19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,18,19)
InChIKeyFIRWCGMXDGNIQC-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.65
Rot. Bonds5

About (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate

(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate (PubChem CID 129239472) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
PubChem CID129239472
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
SMILESNC(=O)C(C(=O)OCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c17-13-8-6-11(7-9-13)10-21-16(20)14(15(18)19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,18,19)
InChIKeyFIRWCGMXDGNIQC-UHFFFAOYSA-N
XLogP2.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
(4-chlorophenyl)methyl 2-(3-aminophenyl)-2-sulfanylacetate
CID 57076863
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
CID 102418765
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(2S)-2-[[4-(4-chlorophenoxy)phenyl]methylamino]-2-phenylacetamide
CID 151046372
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate?
The IUPAC name of (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate (CID 129239472) is (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate is NC(=O)C(C(=O)OCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate?
The InChIKey is FIRWCGMXDGNIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-8-6-11(7-9-13)10-21-16(20)14(15(18)19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,18,19).
What are the key properties of (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate?
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate has a molecular weight of 303.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).