methyl 4-(benzylamino)-4-oxobutanoate

C12H15NO3 — CID 2059201

IUPACmethyl 4-(benzylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)8-7-11(14)13-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyPERYWTURIOYMTD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds5

About methyl 4-(benzylamino)-4-oxobutanoate

methyl 4-(benzylamino)-4-oxobutanoate (PubChem CID 2059201) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 4-(benzylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(benzylamino)-4-oxobutanoate
PubChem CID2059201
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 4-(benzylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)8-7-11(14)13-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyPERYWTURIOYMTD-UHFFFAOYSA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(benzylamino)-4-oxobutanoate (CID 2059201) is methyl 4-(benzylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(benzylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(benzylamino)-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of methyl 4-(benzylamino)-4-oxobutanoate?
The InChIKey is PERYWTURIOYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12(15)8-7-11(14)13-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14).
What are the key properties of methyl 4-(benzylamino)-4-oxobutanoate?
methyl 4-(benzylamino)-4-oxobutanoate has a molecular weight of 221.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylamino)-4-oxobutanoate is sourced from PubChem (CID 2059201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).