tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate

C12H24ClNO2 — CID 26370071

IUPACtert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCl)C(C)(C)C
InChIInChI=1S/C12H24ClNO2/c1-11(2,3)14(9-7-8-13)10(15)16-12(4,5)6/h7-9H2,1-6H3
InChIKeyZUROFFONOMNGRK-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate

tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate (PubChem CID 26370071) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate
PubChem CID26370071
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCl)C(C)(C)C
InChIInChI=1S/C12H24ClNO2/c1-11(2,3)14(9-7-8-13)10(15)16-12(4,5)6/h7-9H2,1-6H3
InChIKeyZUROFFONOMNGRK-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3-chloropropyl)methylcarbamate
CID 14194551
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-butyl N-(2-chloroethyl)-N-cyclopropylcarbamate
CID 114293371
tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
CID 72734244
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-Butyl 3-Chloropropyl(cyclopropyl)carbamate
CID 26370076
tert-Butyl 3-chloropyrrolidine-1-carboxylate
CID 53346635
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
CID 59641409
tert-Butyl 3-(chloromethyl)azetidine-1-carboxylate
CID 69246021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate (CID 26370071) is tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate is CC(C)(C)OC(=O)N(CCCCl)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate?
The InChIKey is ZUROFFONOMNGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO2/c1-11(2,3)14(9-7-8-13)10(15)16-12(4,5)6/h7-9H2,1-6H3.
What are the key properties of tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate?
tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate has a molecular weight of 249.78 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate is sourced from PubChem (CID 26370071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).