methyl 4-benzamidobutanoate

C12H15NO3 — CID 13197711

IUPACmethyl 4-benzamidobutanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-11(14)8-5-9-13-12(15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,15)
InChIKeyCYYGNAVEMUOULJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.37
Rot. Bonds5

About methyl 4-benzamidobutanoate

methyl 4-benzamidobutanoate (PubChem CID 13197711) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 4-benzamidobutanoate.

Molecular Properties

Compound Namemethyl 4-benzamidobutanoate
PubChem CID13197711
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 4-benzamidobutanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-11(14)8-5-9-13-12(15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,15)
InChIKeyCYYGNAVEMUOULJ-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethylsilyl 4-benzamidobutanoate
CID 10802651
methyl 4-[(2-benzoylbenzoyl)amino]butanoate
CID 33234645
N-(4-oxopentyl)benzamide
CID 10798281
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 4-(3-benzamidobutanoylamino)butanoate
CID 46419094
trimethylsilyl 10-benzamidodecanoate
CID 10808726
methyl 7-[(3-phenoxybenzoyl)amino]heptanoate
CID 36622065
methyl 6-[(3-phenoxybenzoyl)amino]hexanoate
CID 31839416
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 3-[3-benzamidopropanoyl(methyl)amino]propanoate
CID 60977381

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzamidobutanoate?
The IUPAC name of methyl 4-benzamidobutanoate (CID 13197711) is methyl 4-benzamidobutanoate.
What is the SMILES notation for methyl 4-benzamidobutanoate?
The canonical SMILES for methyl 4-benzamidobutanoate is COC(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of methyl 4-benzamidobutanoate?
The InChIKey is CYYGNAVEMUOULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-11(14)8-5-9-13-12(15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,15).
What are the key properties of methyl 4-benzamidobutanoate?
methyl 4-benzamidobutanoate has a molecular weight of 221.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzamidobutanoate is sourced from PubChem (CID 13197711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).