methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate

C14H18N2O4 — CID 108895262

IUPACmethyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCCC(C)=O)cc1
InChIInChI=1S/C14H18N2O4/c1-10(17)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(18)20-2/h3-6H,7-9H2,1-2H3,(H2,15,16,19)
InChIKeyCWPBSVUPEPQFLZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.25
Rot. Bonds6

About methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate

methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate (PubChem CID 108895262) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
PubChem CID108895262
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCCC(C)=O)cc1
InChIInChI=1S/C14H18N2O4/c1-10(17)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(18)20-2/h3-6H,7-9H2,1-2H3,(H2,15,16,19)
InChIKeyCWPBSVUPEPQFLZ-UHFFFAOYSA-N
XLogP1.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
CID 108910824
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
CID 51957643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate (CID 108895262) is methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate is COC(=O)c1ccc(CNC(=O)NCCC(C)=O)cc1.
What is the InChIKey of methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate?
The InChIKey is CWPBSVUPEPQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(18)20-2/h3-6H,7-9H2,1-2H3,(H2,15,16,19).
What are the key properties of methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate?
methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate has a molecular weight of 278.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 108895262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).