methyl N-(1-oxobutan-2-yl)carbamate

C6H11NO3 — CID 10654337

IUPACmethyl N-(1-oxobutan-2-yl)carbamate
SMILESCCC(C=O)NC(=O)OC
InChIInChI=1S/C6H11NO3/c1-3-5(4-8)7-6(9)10-2/h4-5H,3H2,1-2H3,(H,7,9)
InChIKeyUPISTIXECZOUHJ-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.32
Rot. Bonds3

About methyl N-(1-oxobutan-2-yl)carbamate

methyl N-(1-oxobutan-2-yl)carbamate (PubChem CID 10654337) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl N-(1-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-oxobutan-2-yl)carbamate
PubChem CID10654337
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethyl N-(1-oxobutan-2-yl)carbamate
SMILESCCC(C=O)NC(=O)OC
InChIInChI=1S/C6H11NO3/c1-3-5(4-8)7-6(9)10-2/h4-5H,3H2,1-2H3,(H,7,9)
InChIKeyUPISTIXECZOUHJ-UHFFFAOYSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.32
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-(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
N-methoxycarbonyl-3-aminopropanal
CID 10975513
N-acetyl-aminobutanal
CID 21340825
N-[(2S)-1-oxopentan-2-yl]formamide
CID 55298773
methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
CID 88529324
2-fluoroethyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 144904712
methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate
CID 174723260

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-oxobutan-2-yl)carbamate?
The IUPAC name of methyl N-(1-oxobutan-2-yl)carbamate (CID 10654337) is methyl N-(1-oxobutan-2-yl)carbamate.
What is the SMILES notation for methyl N-(1-oxobutan-2-yl)carbamate?
The canonical SMILES for methyl N-(1-oxobutan-2-yl)carbamate is CCC(C=O)NC(=O)OC.
What is the InChIKey of methyl N-(1-oxobutan-2-yl)carbamate?
The InChIKey is UPISTIXECZOUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-3-5(4-8)7-6(9)10-2/h4-5H,3H2,1-2H3,(H,7,9).
What are the key properties of methyl N-(1-oxobutan-2-yl)carbamate?
methyl N-(1-oxobutan-2-yl)carbamate has a molecular weight of 145.16 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 10654337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).