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

C8H17Cl2NO2 — CID 139250493

IUPACtert-butyl N-(3-chloropropyl)carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCl.Cl
InChIInChI=1S/C8H16ClNO2.ClH/c1-8(2,3)12-7(11)10-6-4-5-9;/h4-6H2,1-3H3,(H,10,11);1H
InChIKeyDBFDSTWGFTYYLV-UHFFFAOYSA-N
MW230.13 g/mol
LogP2.56
Rot. Bonds3

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

tert-butyl N-(3-chloropropyl)carbamate;hydrochloride (PubChem CID 139250493) has the molecular formula C8H17Cl2NO2 and a molecular weight of 230.13 g/mol. Its IUPAC name is tert-butyl N-(3-chloropropyl)carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(3-chloropropyl)carbamate;hydrochloride
PubChem CID139250493
Molecular FormulaC8H17Cl2NO2
Molecular Weight230.13 g/mol
Exact Mass229.06
IUPAC Nametert-butyl N-(3-chloropropyl)carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCl.Cl
InChIInChI=1S/C8H16ClNO2.ClH/c1-8(2,3)12-7(11)10-6-4-5-9;/h4-6H2,1-3H3,(H,10,11);1H
InChIKeyDBFDSTWGFTYYLV-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 52.56
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

N-Boc-3-Chloropropylamine
CID 10932310
tert-butyl N-(4-chlorobut-2-yn-1-yl)carbamate
CID 14561224
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 propylcarbamate
CID 14221814
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 N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
Tert-butyl (R)-(4-chlorobutan-2-YL)carbamate
CID 143051612
tert-butyl N-(3-chloro-2-fluoro-2-methylpropyl)carbamate
CID 163929056
tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate
CID 167719548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloropropyl)carbamate;hydrochloride?
The IUPAC name of tert-butyl N-(3-chloropropyl)carbamate;hydrochloride (CID 139250493) is tert-butyl N-(3-chloropropyl)carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-(3-chloropropyl)carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-(3-chloropropyl)carbamate;hydrochloride is CC(C)(C)OC(=O)NCCCCl.Cl.
What is the InChIKey of tert-butyl N-(3-chloropropyl)carbamate;hydrochloride?
The InChIKey is DBFDSTWGFTYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2.ClH/c1-8(2,3)12-7(11)10-6-4-5-9;/h4-6H2,1-3H3,(H,10,11);1H.
What are the key properties of tert-butyl N-(3-chloropropyl)carbamate;hydrochloride?
tert-butyl N-(3-chloropropyl)carbamate;hydrochloride has a molecular weight of 230.13 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloropropyl)carbamate;hydrochloride is sourced from PubChem (CID 139250493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).