tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate

C12H23NO3 — CID 72998735

IUPACtert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate
SMILESCCC(C)C(C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(2)10(8-14)13(6)11(15)16-12(3,4)5/h8-10H,7H2,1-6H3
InChIKeyZOKXTMUBHLTAJO-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate

tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate (PubChem CID 72998735) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate
PubChem CID72998735
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate
SMILESCCC(C)C(C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(2)10(8-14)13(6)11(15)16-12(3,4)5/h8-10H,7H2,1-6H3
InChIKeyZOKXTMUBHLTAJO-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate (CID 72998735) is tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate is CCC(C)C(C=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate?
The InChIKey is ZOKXTMUBHLTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7-9(2)10(8-14)13(6)11(15)16-12(3,4)5/h8-10H,7H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate?
tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate is sourced from PubChem (CID 72998735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).