benzyl 4-(methylideneamino)-4-oxobutanoate

C12H13NO3 — CID 145216142

IUPACbenzyl 4-(methylideneamino)-4-oxobutanoate
SMILESC=NC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO3/c1-13-11(14)7-8-12(15)16-9-10-5-3-2-4-6-10/h2-6H,1,7-9H2
InChIKeyCSAVBTPPQPNZRW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.74
Rot. Bonds5

About benzyl 4-(methylideneamino)-4-oxobutanoate

benzyl 4-(methylideneamino)-4-oxobutanoate (PubChem CID 145216142) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is benzyl 4-(methylideneamino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(methylideneamino)-4-oxobutanoate
PubChem CID145216142
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namebenzyl 4-(methylideneamino)-4-oxobutanoate
SMILESC=NC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO3/c1-13-11(14)7-8-12(15)16-9-10-5-3-2-4-6-10/h2-6H,1,7-9H2
InChIKeyCSAVBTPPQPNZRW-UHFFFAOYSA-N
XLogP1.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 4-oxoheptanedioate
CID 14639376
4-O-amino 1-O-benzyl butanedioate
CID 54013080
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl 5-chloro-4-oxopentanoate
CID 150288604
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
dibenzyl (2E)-2-hydroxyiminopentanedioate
CID 46183552
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
CID 173397882
CID 173397882
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(methylideneamino)-4-oxobutanoate?
The IUPAC name of benzyl 4-(methylideneamino)-4-oxobutanoate (CID 145216142) is benzyl 4-(methylideneamino)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-(methylideneamino)-4-oxobutanoate?
The canonical SMILES for benzyl 4-(methylideneamino)-4-oxobutanoate is C=NC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(methylideneamino)-4-oxobutanoate?
The InChIKey is CSAVBTPPQPNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-11(14)7-8-12(15)16-9-10-5-3-2-4-6-10/h2-6H,1,7-9H2.
What are the key properties of benzyl 4-(methylideneamino)-4-oxobutanoate?
benzyl 4-(methylideneamino)-4-oxobutanoate has a molecular weight of 219.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(methylideneamino)-4-oxobutanoate is sourced from PubChem (CID 145216142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).