methyl 3-(butanoylcarbamoyl)benzoate

C13H15NO4 — CID 70445624

IUPACmethyl 3-(butanoylcarbamoyl)benzoate
SMILESCCCC(=O)NC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4/c1-3-5-11(15)14-12(16)9-6-4-7-10(8-9)13(17)18-2/h4,6-8H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyZHYZSFPFLCRWJH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-(butanoylcarbamoyl)benzoate

methyl 3-(butanoylcarbamoyl)benzoate (PubChem CID 70445624) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-(butanoylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(butanoylcarbamoyl)benzoate
PubChem CID70445624
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-(butanoylcarbamoyl)benzoate
SMILESCCCC(=O)NC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4/c1-3-5-11(15)14-12(16)9-6-4-7-10(8-9)13(17)18-2/h4,6-8H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyZHYZSFPFLCRWJH-UHFFFAOYSA-N
XLogP1.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(butanoylamino)phenyl]carbamoyl]benzoate
CID 17202591
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate
CID 138965992
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
3-methoxy-N-octadecanoylbenzamide
CID 142668969
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butanoylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(butanoylcarbamoyl)benzoate (CID 70445624) is methyl 3-(butanoylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(butanoylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(butanoylcarbamoyl)benzoate is CCCC(=O)NC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(butanoylcarbamoyl)benzoate?
The InChIKey is ZHYZSFPFLCRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-5-11(15)14-12(16)9-6-4-7-10(8-9)13(17)18-2/h4,6-8H,3,5H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 3-(butanoylcarbamoyl)benzoate?
methyl 3-(butanoylcarbamoyl)benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butanoylcarbamoyl)benzoate is sourced from PubChem (CID 70445624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).