tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate

C13H24ClNO3 — CID 104700861

IUPACtert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)CCl)C(C)(C)C
InChIInChI=1S/C13H24ClNO3/c1-12(2,3)15(8-7-10(16)9-14)11(17)18-13(4,5)6/h7-9H2,1-6H3
InChIKeyGQFMOEUMPVEHJT-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate

tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate (PubChem CID 104700861) has the molecular formula C13H24ClNO3 and a molecular weight of 277.79 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
PubChem CID104700861
Molecular FormulaC13H24ClNO3
Molecular Weight277.79 g/mol
Exact Mass277.14
IUPAC Nametert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)CCl)C(C)(C)C
InChIInChI=1S/C13H24ClNO3/c1-12(2,3)15(8-7-10(16)9-14)11(17)18-13(4,5)6/h7-9H2,1-6H3
InChIKeyGQFMOEUMPVEHJT-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate (CID 104700861) is tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate is CC(C)(C)OC(=O)N(CCC(=O)CCl)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The InChIKey is GQFMOEUMPVEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO3/c1-12(2,3)15(8-7-10(16)9-14)11(17)18-13(4,5)6/h7-9H2,1-6H3.
What are the key properties of tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate has a molecular weight of 277.79 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate is sourced from PubChem (CID 104700861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).