(2S)-3-anilinooxy-2-methyl-3-oxopropanoate

C10H10NO4- — CID 6931517

IUPAC(2S)-3-anilinooxy-2-methyl-3-oxopropanoate
SMILESC[C@@H](C(=O)[O-])C(=O)ONc1ccccc1
InChIInChI=1S/C10H11NO4/c1-7(9(12)13)10(14)15-11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyKWJRUPSNNJQWAY-ZETCQYMHSA-M
MW208.19 g/mol
LogP-0.06
Rot. Bonds4

About (2S)-3-anilinooxy-2-methyl-3-oxopropanoate

(2S)-3-anilinooxy-2-methyl-3-oxopropanoate (PubChem CID 6931517) has the molecular formula C10H10NO4- and a molecular weight of 208.19 g/mol. Its IUPAC name is (2S)-3-anilinooxy-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name(2S)-3-anilinooxy-2-methyl-3-oxopropanoate
PubChem CID6931517
Molecular FormulaC10H10NO4-
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name(2S)-3-anilinooxy-2-methyl-3-oxopropanoate
SMILESC[C@@H](C(=O)[O-])C(=O)ONc1ccccc1
InChIInChI=1S/C10H11NO4/c1-7(9(12)13)10(14)15-11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyKWJRUPSNNJQWAY-ZETCQYMHSA-M
XLogP-0.06
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-anilinooxy-2-methyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-anilinopropanoate
CID 6946450
2-anilinopropanoate
CID 19754798
anilino propan-2-yl carbonate
CID 167181374
methyl 2-anilinooxycarbonyloxypropanoate
CID 134425332
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
anilino (2S)-2-formamidopentanoate
CID 170308770
acetic acid;N-methoxyaniline
CID 174899473
methyl 2-anilinopropanoate
CID 3417283
benzene;N-methoxyaniline
CID 159505017
isocyanic acid;N-methoxyaniline
CID 172774828
4-anilinooxycarbonylbenzoic acid
CID 154089254
nitro (2S)-2-anilinopropanoate
CID 70085628

Frequently Asked Questions

What is the IUPAC name of (2S)-3-anilinooxy-2-methyl-3-oxopropanoate?
The IUPAC name of (2S)-3-anilinooxy-2-methyl-3-oxopropanoate (CID 6931517) is (2S)-3-anilinooxy-2-methyl-3-oxopropanoate.
What is the SMILES notation for (2S)-3-anilinooxy-2-methyl-3-oxopropanoate?
The canonical SMILES for (2S)-3-anilinooxy-2-methyl-3-oxopropanoate is C[C@@H](C(=O)[O-])C(=O)ONc1ccccc1.
What is the InChIKey of (2S)-3-anilinooxy-2-methyl-3-oxopropanoate?
The InChIKey is KWJRUPSNNJQWAY-ZETCQYMHSA-M. The full InChI is InChI=1S/C10H11NO4/c1-7(9(12)13)10(14)15-11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,13)/p-1/t7-/m0/s1.
What are the key properties of (2S)-3-anilinooxy-2-methyl-3-oxopropanoate?
(2S)-3-anilinooxy-2-methyl-3-oxopropanoate has a molecular weight of 208.19 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-anilinooxy-2-methyl-3-oxopropanoate is sourced from PubChem (CID 6931517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).