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

C15H21NO3 — CID 144669400

IUPACmethyl 3-[(4-methylpentanoylamino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)CCC(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11(2)7-8-14(17)16-10-12-5-4-6-13(9-12)15(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyDSKVBKFNUUBAKZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.53
Rot. Bonds6

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

methyl 3-[(4-methylpentanoylamino)methyl]benzoate (PubChem CID 144669400) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[(4-methylpentanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylpentanoylamino)methyl]benzoate
PubChem CID144669400
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-[(4-methylpentanoylamino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)CCC(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11(2)7-8-14(17)16-10-12-5-4-6-13(9-12)15(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyDSKVBKFNUUBAKZ-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
methyl 3-(acetamidomethyl)benzoate
CID 20717921
N-[(3-aminophenyl)methyl]-4-methylpentanamide
CID 62500233
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
N-[(3-ethylphenyl)methyl]-3-methylbutanamide
CID 70824104
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669534
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-propylbenzoate
CID 12861009
4-methyl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pentanamide
CID 144669416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylpentanoylamino)methyl]benzoate?
The IUPAC name of methyl 3-[(4-methylpentanoylamino)methyl]benzoate (CID 144669400) is methyl 3-[(4-methylpentanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-methylpentanoylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-methylpentanoylamino)methyl]benzoate is COC(=O)c1cccc(CNC(=O)CCC(C)C)c1.
What is the InChIKey of methyl 3-[(4-methylpentanoylamino)methyl]benzoate?
The InChIKey is DSKVBKFNUUBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)7-8-14(17)16-10-12-5-4-6-13(9-12)15(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[(4-methylpentanoylamino)methyl]benzoate?
methyl 3-[(4-methylpentanoylamino)methyl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylpentanoylamino)methyl]benzoate is sourced from PubChem (CID 144669400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).