(2-methyl-4-oxobutan-2-yl) carbamate

C6H11NO3 — CID 21072799

IUPAC(2-methyl-4-oxobutan-2-yl) carbamate
SMILESCC(C)(CC=O)OC(N)=O
InChIInChI=1S/C6H11NO3/c1-6(2,3-4-8)10-5(7)9/h4H,3H2,1-2H3,(H2,7,9)
InChIKeySAHBKEDXCRNWSP-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.45
Rot. Bonds3

About (2-methyl-4-oxobutan-2-yl) carbamate

(2-methyl-4-oxobutan-2-yl) carbamate (PubChem CID 21072799) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (2-methyl-4-oxobutan-2-yl) carbamate.

Molecular Properties

Compound Name(2-methyl-4-oxobutan-2-yl) carbamate
PubChem CID21072799
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(2-methyl-4-oxobutan-2-yl) carbamate
SMILESCC(C)(CC=O)OC(N)=O
InChIInChI=1S/C6H11NO3/c1-6(2,3-4-8)10-5(7)9/h4H,3H2,1-2H3,(H2,7,9)
InChIKeySAHBKEDXCRNWSP-UHFFFAOYSA-N
XLogP0.45
TPSA69.39 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 ≤ 50.45
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 (2-methyl-4-oxobutan-2-yl) carbamate?
The IUPAC name of (2-methyl-4-oxobutan-2-yl) carbamate (CID 21072799) is (2-methyl-4-oxobutan-2-yl) carbamate.
What is the SMILES notation for (2-methyl-4-oxobutan-2-yl) carbamate?
The canonical SMILES for (2-methyl-4-oxobutan-2-yl) carbamate is CC(C)(CC=O)OC(N)=O.
What is the InChIKey of (2-methyl-4-oxobutan-2-yl) carbamate?
The InChIKey is SAHBKEDXCRNWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-6(2,3-4-8)10-5(7)9/h4H,3H2,1-2H3,(H2,7,9).
What are the key properties of (2-methyl-4-oxobutan-2-yl) carbamate?
(2-methyl-4-oxobutan-2-yl) carbamate has a molecular weight of 145.16 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxobutan-2-yl) carbamate is sourced from PubChem (CID 21072799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).