2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid

C10H10ClNO3 — CID 69226538

IUPAC2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid
SMILESNCC(Cl)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C10H10ClNO3/c11-10(6-12,9(14)15)8(13)7-4-2-1-3-5-7/h1-5H,6,12H2,(H,14,15)
InChIKeyOWWAPJGGAACQGA-UHFFFAOYSA-N
MW227.65 g/mol
LogP0.89
Rot. Bonds4

About 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid

2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid (PubChem CID 69226538) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid
PubChem CID69226538
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid
SMILESNCC(Cl)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C10H10ClNO3/c11-10(6-12,9(14)15)8(13)7-4-2-1-3-5-7/h1-5H,6,12H2,(H,14,15)
InChIKeyOWWAPJGGAACQGA-UHFFFAOYSA-N
XLogP0.89
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 68606098
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-chloro-1,2,2-triphenylethanone
CID 11301235
(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid
CID 174999891
benzamide;2,2,2-trichloroacetic acid
CID 70538723
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
2-bromo-3-chloro-2-(chloromethyl)-1-phenylpropan-1-one
CID 66791074
benzoyl chloride;hydrazine
CID 19933227
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
CID 57211596
CID 57211596
benzoic acid;benzoyl chloride
CID 87427055
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid (CID 69226538) is 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid is NCC(Cl)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid?
The InChIKey is OWWAPJGGAACQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-10(6-12,9(14)15)8(13)7-4-2-1-3-5-7/h1-5H,6,12H2,(H,14,15).
What are the key properties of 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid?
2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid has a molecular weight of 227.65 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-chloro-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 69226538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).