tert-butyl N-(4-chlorobutyl)carbamate

C9H18ClNO2 — CID 19758183

IUPACtert-butyl N-(4-chlorobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCl
InChIInChI=1S/C9H18ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKeyBEKDZRXUWYOOPU-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl N-(4-chlorobutyl)carbamate

tert-butyl N-(4-chlorobutyl)carbamate (PubChem CID 19758183) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is tert-butyl N-(4-chlorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorobutyl)carbamate
PubChem CID19758183
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametert-butyl N-(4-chlorobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCl
InChIInChI=1S/C9H18ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKeyBEKDZRXUWYOOPU-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl N-butylcarbamate
CID 4271883
N-Boc-3-Chloropropylamine
CID 10932310
tert-butyl N-(2-chloropropyl)carbamate
CID 45091868
rac-tert-butyl N-[(1r,3r)-3-chlorocyclobutyl]carbamate
CID 45092054
N-Boc-2-chloroethylamine
CID 3795708
tert-butyl N-(3-chloro-2-methylpropyl)carbamate
CID 114302662
tert-butyl N-[(2S)-1-chloro-3-methylbutan-2-yl]carbamate
CID 129987267
Tert-butyl (R)-(4-chlorobutan-2-YL)carbamate
CID 143051612
tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate
CID 142730965
tert-butyl N-(3-chloro-2-fluoro-2-methylpropyl)carbamate
CID 163929056
Ethyl (5-chloropentyl)carbamate
CID 235137
tert-butyl N-(3-chloropropyl)carbamate;hydrochloride
CID 139250493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-chlorobutyl)carbamate (CID 19758183) is tert-butyl N-(4-chlorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chlorobutyl)carbamate is CC(C)(C)OC(=O)NCCCCCl.
What is the InChIKey of tert-butyl N-(4-chlorobutyl)carbamate?
The InChIKey is BEKDZRXUWYOOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(4-chlorobutyl)carbamate?
tert-butyl N-(4-chlorobutyl)carbamate has a molecular weight of 207.70 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorobutyl)carbamate is sourced from PubChem (CID 19758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).