methyl 3-benzamidobutanoate

C12H15NO3 — CID 10857046

IUPACmethyl 3-benzamidobutanoate
SMILESCOC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(8-11(14)16-2)13-12(15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeySUNYLXIDXRRXFI-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.37
Rot. Bonds4

About methyl 3-benzamidobutanoate

methyl 3-benzamidobutanoate (PubChem CID 10857046) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 3-benzamidobutanoate.

Molecular Properties

Compound Namemethyl 3-benzamidobutanoate
PubChem CID10857046
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 3-benzamidobutanoate
SMILESCOC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(8-11(14)16-2)13-12(15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeySUNYLXIDXRRXFI-UHFFFAOYSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

2-oxopropyl 3-benzamidobutanoate
CID 46819800
methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25139378
methyl 3-(3-benzamidobutanoylamino)propanoate
CID 134049234
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
CID 119695196
methyl 4-(3-benzamidobutanoylamino)butanoate
CID 46419094
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamidobutanoate?
The IUPAC name of methyl 3-benzamidobutanoate (CID 10857046) is methyl 3-benzamidobutanoate.
What is the SMILES notation for methyl 3-benzamidobutanoate?
The canonical SMILES for methyl 3-benzamidobutanoate is COC(=O)CC(C)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzamidobutanoate?
The InChIKey is SUNYLXIDXRRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(8-11(14)16-2)13-12(15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-benzamidobutanoate?
methyl 3-benzamidobutanoate has a molecular weight of 221.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamidobutanoate is sourced from PubChem (CID 10857046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).