ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate

C14H17ClN2O3 — CID 101238046

IUPACethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C(C#N)(NOC)C(Cl)c1ccc(C)cc1
InChIInChI=1S/C14H17ClN2O3/c1-4-20-13(18)14(9-16,17-19-3)12(15)11-7-5-10(2)6-8-11/h5-8,12,17H,4H2,1-3H3
InChIKeyZEGOCKDSIBVRCI-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate

ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate (PubChem CID 101238046) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate
PubChem CID101238046
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C(C#N)(NOC)C(Cl)c1ccc(C)cc1
InChIInChI=1S/C14H17ClN2O3/c1-4-20-13(18)14(9-16,17-19-3)12(15)11-7-5-10(2)6-8-11/h5-8,12,17H,4H2,1-3H3
InChIKeyZEGOCKDSIBVRCI-UHFFFAOYSA-N
XLogP2.25
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate
CID 22104822
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 4-[chloro(cyano)methyl]benzoate
CID 121221717
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate
CID 135000412
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate (CID 101238046) is ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate is CCOC(=O)C(C#N)(NOC)C(Cl)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate?
The InChIKey is ZEGOCKDSIBVRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-4-20-13(18)14(9-16,17-19-3)12(15)11-7-5-10(2)6-8-11/h5-8,12,17H,4H2,1-3H3.
What are the key properties of ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate?
ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate has a molecular weight of 296.75 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 101238046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).