methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate

C14H17NO4 — CID 174419484

IUPACmethyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
SMILESCCC(C=NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-3-12(13(16)18-2)9-15-14(17)19-10-11-7-5-4-6-8-11/h4-9,12H,3,10H2,1-2H3
InChIKeyMTMCYEJAOLKSIH-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate

methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate (PubChem CID 174419484) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
PubChem CID174419484
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
SMILESCCC(C=NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-3-12(13(16)18-2)9-15-14(17)19-10-11-7-5-4-6-8-11/h4-9,12H,3,10H2,1-2H3
InChIKeyMTMCYEJAOLKSIH-UHFFFAOYSA-N
XLogP2.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate 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

benzyl N-(aminomethylidene)carbamate
CID 54386211
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
2-methyl-4-phenylmethoxycarbonyliminobutanoic acid
CID 175261581
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl 3,4-dimethylhexanoate
CID 123356915
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate (CID 174419484) is methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate is CCC(C=NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate?
The InChIKey is MTMCYEJAOLKSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-12(13(16)18-2)9-15-14(17)19-10-11-7-5-4-6-8-11/h4-9,12H,3,10H2,1-2H3.
What are the key properties of methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate?
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate has a molecular weight of 263.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate is sourced from PubChem (CID 174419484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).