(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid

C11H12ClNO3 — CID 11042891

IUPAC(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
SMILESC[C@@H](CO/N=C/c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-8(11(14)15)7-16-13-6-9-3-2-4-10(12)5-9/h2-6,8H,7H2,1H3,(H,14,15)/b13-6+/t8-/m0/s1
InChIKeyQWRIVUQNFVRBMF-UVDXRHSJSA-N
MW241.67 g/mol
LogP2.41
Rot. Bonds5

About (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid

(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid (PubChem CID 11042891) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
PubChem CID11042891
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
SMILESC[C@@H](CO/N=C/c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-8(11(14)15)7-16-13-6-9-3-2-4-10(12)5-9/h2-6,8H,7H2,1H3,(H,14,15)/b13-6+/t8-/m0/s1
InChIKeyQWRIVUQNFVRBMF-UVDXRHSJSA-N
XLogP2.41
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
CID 11042278
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
2-[(E)-benzylideneamino]oxy-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 24606303
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
2-[[3-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91584716
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
methyl N-[(3-chlorophenyl)methylideneamino]carbamate
CID 909415
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid (CID 11042891) is (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid is C[C@@H](CO/N=C/c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid?
The InChIKey is QWRIVUQNFVRBMF-UVDXRHSJSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-8(11(14)15)7-16-13-6-9-3-2-4-10(12)5-9/h2-6,8H,7H2,1H3,(H,14,15)/b13-6+/t8-/m0/s1.
What are the key properties of (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid?
(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid has a molecular weight of 241.67 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11042891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).