tert-butyl N-(3-oxobutan-2-yl)carbamate

C9H17NO3 — CID 14352056

IUPACtert-butyl N-(3-oxobutan-2-yl)carbamate
SMILESCC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6(7(2)11)10-8(12)13-9(3,4)5/h6H,1-5H3,(H,10,12)
InChIKeyNUAKKRMYBBXGFP-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.49
Rot. Bonds2

About tert-butyl N-(3-oxobutan-2-yl)carbamate

tert-butyl N-(3-oxobutan-2-yl)carbamate (PubChem CID 14352056) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxobutan-2-yl)carbamate
PubChem CID14352056
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-(3-oxobutan-2-yl)carbamate
SMILESCC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6(7(2)11)10-8(12)13-9(3,4)5/h6H,1-5H3,(H,10,12)
InChIKeyNUAKKRMYBBXGFP-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-oxobutan-2-yl)carbamate (CID 14352056) is tert-butyl N-(3-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-oxobutan-2-yl)carbamate is CC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-oxobutan-2-yl)carbamate?
The InChIKey is NUAKKRMYBBXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(7(2)11)10-8(12)13-9(3,4)5/h6H,1-5H3,(H,10,12).
What are the key properties of tert-butyl N-(3-oxobutan-2-yl)carbamate?
tert-butyl N-(3-oxobutan-2-yl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 14352056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).