[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate

C15H21NO3 — CID 58730762

IUPAC[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1cccc(COC(=O)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)14(17)16-13-7-5-6-12(8-13)9-19-15(18)11(3)4/h5-8,10-11H,9H2,1-4H3,(H,16,17)
InChIKeyKMZCGTPZAOPXBI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.98
Rot. Bonds5

About [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate

[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate (PubChem CID 58730762) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
PubChem CID58730762
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1cccc(COC(=O)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)14(17)16-13-7-5-6-12(8-13)9-19-15(18)11(3)4/h5-8,10-11H,9H2,1-4H3,(H,16,17)
InChIKeyKMZCGTPZAOPXBI-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]-2-methylpropanamide
CID 57199320
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 1306190
(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 2462278
[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
CID 134123018
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
methyl 2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetate;hydrochloride
CID 119322800
N-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]-2-methylpropanamide;hydrochloride
CID 119281775
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate?
The IUPAC name of [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate (CID 58730762) is [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate is CC(C)C(=O)Nc1cccc(COC(=O)C(C)C)c1.
What is the InChIKey of [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate?
The InChIKey is KMZCGTPZAOPXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)14(17)16-13-7-5-6-12(8-13)9-19-15(18)11(3)4/h5-8,10-11H,9H2,1-4H3,(H,16,17).
What are the key properties of [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate?
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 58730762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).