butan-2-yl N-(2-oxoethyl)carbamate

C7H13NO3 — CID 18422632

IUPACbutan-2-yl N-(2-oxoethyl)carbamate
SMILESCCC(C)OC(=O)NCC=O
InChIInChI=1S/C7H13NO3/c1-3-6(2)11-7(10)8-4-5-9/h5-6H,3-4H2,1-2H3,(H,8,10)
InChIKeySUSHVAHOLRLLNC-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.71
Rot. Bonds4

About butan-2-yl N-(2-oxoethyl)carbamate

butan-2-yl N-(2-oxoethyl)carbamate (PubChem CID 18422632) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is butan-2-yl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namebutan-2-yl N-(2-oxoethyl)carbamate
PubChem CID18422632
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namebutan-2-yl N-(2-oxoethyl)carbamate
SMILESCCC(C)OC(=O)NCC=O
InChIInChI=1S/C7H13NO3/c1-3-6(2)11-7(10)8-4-5-9/h5-6H,3-4H2,1-2H3,(H,8,10)
InChIKeySUSHVAHOLRLLNC-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-(2-oxoethyl)carbamate?
The IUPAC name of butan-2-yl N-(2-oxoethyl)carbamate (CID 18422632) is butan-2-yl N-(2-oxoethyl)carbamate.
What is the SMILES notation for butan-2-yl N-(2-oxoethyl)carbamate?
The canonical SMILES for butan-2-yl N-(2-oxoethyl)carbamate is CCC(C)OC(=O)NCC=O.
What is the InChIKey of butan-2-yl N-(2-oxoethyl)carbamate?
The InChIKey is SUSHVAHOLRLLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-6(2)11-7(10)8-4-5-9/h5-6H,3-4H2,1-2H3,(H,8,10).
What are the key properties of butan-2-yl N-(2-oxoethyl)carbamate?
butan-2-yl N-(2-oxoethyl)carbamate has a molecular weight of 159.18 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 18422632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).