tert-butyl N-(2-oxoethyl)carbamate

C7H13NO3 — CID 4247255

IUPACtert-butyl N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC=O
InChIInChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)
InChIKeyACNRTYKOPZDRCO-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.71
Rot. Bonds2

About tert-butyl N-(2-oxoethyl)carbamate

tert-butyl N-(2-oxoethyl)carbamate (PubChem CID 4247255) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is tert-butyl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxoethyl)carbamate
PubChem CID4247255
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nametert-butyl N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC=O
InChIInChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)
InChIKeyACNRTYKOPZDRCO-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-((2S)-1-oxopropan-2-yl)carbamate
CID 7015728
tert-butyl N-((2S)-1-oxobutan-2-yl)carbamate
CID 10241556
tert-Butyl N-(3-oxopropyl)carbamate
CID 10910051
tert-butyl N-(1-oxopropan-2-yl)carbamate
CID 545705
tert-butyl N-((2R)-1-oxopropan-2-yl)carbamate
CID 10910049
tert-butyl N-(1-oxobutan-2-yl)carbamate
CID 11286906
tert-butyl N-((2R)-1-oxobutan-2-yl)carbamate
CID 86671313
tert-butyl N-(1-fluoro-3-oxopropan-2-yl)carbamate
CID 84719642
methyl N-(1-oxopropan-2-yl)carbamate
CID 10678272
Butyl formylmethylcarbamate
CID 14103200
(S)-methyl 1-oxopropan-2-ylcarbamate
CID 14264583
butan-2-yl N-(2-oxoethyl)carbamate
CID 18422632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-(2-oxoethyl)carbamate (CID 4247255) is tert-butyl N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxoethyl)carbamate is CC(C)(C)OC(=O)NCC=O.
What is the InChIKey of tert-butyl N-(2-oxoethyl)carbamate?
The InChIKey is ACNRTYKOPZDRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10).
What are the key properties of tert-butyl N-(2-oxoethyl)carbamate?
tert-butyl N-(2-oxoethyl)carbamate has a molecular weight of 159.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 4247255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).