methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate

C13H16ClNO2 — CID 11391141

IUPACmethyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H16ClNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-9,12H,1-3H3/b15-8+/t12-/m0/s1
InChIKeyVCNITQVXBPPABK-AAWHYMEISA-N
MW253.73 g/mol
LogP2.96
Rot. Bonds4

About methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate

methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate (PubChem CID 11391141) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate
PubChem CID11391141
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H16ClNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-9,12H,1-3H3/b15-8+/t12-/m0/s1
InChIKeyVCNITQVXBPPABK-AAWHYMEISA-N
XLogP2.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate (CID 11391141) is methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate is COC(=O)[C@@H](/N=C/c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate?
The InChIKey is VCNITQVXBPPABK-AAWHYMEISA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-9,12H,1-3H3/b15-8+/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate?
methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate has a molecular weight of 253.73 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-methylbutanoate is sourced from PubChem (CID 11391141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).