[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate

C13H17NO4 — CID 158747785

IUPAC[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(O)c(NC(=O)C(C)C)c1
InChIInChI=1S/C13H17NO4/c1-8(2)13(17)14-11-6-10(4-5-12(11)16)7-18-9(3)15/h4-6,8,16H,7H2,1-3H3,(H,14,17)
InChIKeyRPCIZNPVWZDXSD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.05
Rot. Bonds4

About [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate

[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate (PubChem CID 158747785) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate
PubChem CID158747785
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(O)c(NC(=O)C(C)C)c1
InChIInChI=1S/C13H17NO4/c1-8(2)13(17)14-11-6-10(4-5-12(11)16)7-18-9(3)15/h4-6,8,16H,7H2,1-3H3,(H,14,17)
InChIKeyRPCIZNPVWZDXSD-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylpropanoylamino)phenyl]methyl]phenyl]-2-methylpropanamide
CID 2203693
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate
CID 174471569
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
N-(2-amino-4-hydroxyphenyl)-2-methylpropanamide
CID 107697096
2-amino-N-[2-hydroxy-5-[(2S)-2,4,5,5-tetramethylhexyl]phenyl]propanamide
CID 163510754
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
(2S)-N-(5-chloro-2-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 837870
[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
CID 58122561

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate?
The IUPAC name of [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate (CID 158747785) is [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate.
What is the SMILES notation for [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate?
The canonical SMILES for [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate is CC(=O)OCc1ccc(O)c(NC(=O)C(C)C)c1.
What is the InChIKey of [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate?
The InChIKey is RPCIZNPVWZDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)13(17)14-11-6-10(4-5-12(11)16)7-18-9(3)15/h4-6,8,16H,7H2,1-3H3,(H,14,17).
What are the key properties of [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate?
[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate has a molecular weight of 251.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate is sourced from PubChem (CID 158747785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).