methyl 3-(2-methylpropylcarbamoyl)benzoate

C13H17NO3 — CID 108786629

IUPACmethyl 3-(2-methylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCC(C)C)c1
InChIInChI=1S/C13H17NO3/c1-9(2)8-14-12(15)10-5-4-6-11(7-10)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyMKIPITINCHFYRG-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-(2-methylpropylcarbamoyl)benzoate

methyl 3-(2-methylpropylcarbamoyl)benzoate (PubChem CID 108786629) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropylcarbamoyl)benzoate
PubChem CID108786629
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(2-methylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCC(C)C)c1
InChIInChI=1S/C13H17NO3/c1-9(2)8-14-12(15)10-5-4-6-11(7-10)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyMKIPITINCHFYRG-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109094522
N,3-bis(2-methylpropyl)benzamide
CID 176945198
1-N-(2-methylpropyl)-3-N-(2,4,4-trimethylpentyl)benzene-1,3-dicarboxamide
CID 177180681
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
1-N-(2-methylpropyl)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051265

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(2-methylpropylcarbamoyl)benzoate (CID 108786629) is methyl 3-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(2-methylpropylcarbamoyl)benzoate is COC(=O)c1cccc(C(=O)NCC(C)C)c1.
What is the InChIKey of methyl 3-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is MKIPITINCHFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)8-14-12(15)10-5-4-6-11(7-10)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-(2-methylpropylcarbamoyl)benzoate?
methyl 3-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 108786629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).