tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate

C13H17NO4 — CID 84729025

IUPACtert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)c1ccccc1O
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(8-15)9-6-4-5-7-11(9)16/h4-8,10,16H,1-3H3,(H,14,17)
InChIKeyXOXHZGCWTHBLSP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate

tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate (PubChem CID 84729025) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
PubChem CID84729025
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nametert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)c1ccccc1O
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(8-15)9-6-4-5-7-11(9)16/h4-8,10,16H,1-3H3,(H,14,17)
InChIKeyXOXHZGCWTHBLSP-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
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CID 167714337
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
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tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
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tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
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tert-butyl N-[(E)-4-hydroxy-1-phenylbut-2-enyl]carbamate
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tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate (CID 84729025) is tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C=O)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate?
The InChIKey is XOXHZGCWTHBLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(8-15)9-6-4-5-7-11(9)16/h4-8,10,16H,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate?
tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate has a molecular weight of 251.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 84729025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).