tert-butyl N-(2-chloropropyl)carbamate

C8H16ClNO2 — CID 45091868

IUPACtert-butyl N-(2-chloropropyl)carbamate
SMILESCC(Cl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H16ClNO2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyBBAFVRDQRAEQAF-UHFFFAOYSA-N
MW193.67 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-(2-chloropropyl)carbamate

tert-butyl N-(2-chloropropyl)carbamate (PubChem CID 45091868) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is tert-butyl N-(2-chloropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloropropyl)carbamate
PubChem CID45091868
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Nametert-butyl N-(2-chloropropyl)carbamate
SMILESCC(Cl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H16ClNO2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyBBAFVRDQRAEQAF-UHFFFAOYSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorobut-2-yn-1-yl)carbamate
CID 14561224
N-Boc-2-chloroethylamine
CID 3795708
Tert-butyl isobutylcarbamate
CID 11401043
tert-Butyl propylcarbamate
CID 14221814
tert-Butyl (3-aminopropyl)carbamate--hydrogen chloride (1/1)
CID 21982912
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-(3-chloro-2-fluoro-2-methylpropyl)carbamate
CID 163929056
tert-butyl N-(2-chlorobut-3-ynyl)carbamate
CID 11183306

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloropropyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloropropyl)carbamate (CID 45091868) is tert-butyl N-(2-chloropropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloropropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloropropyl)carbamate is CC(Cl)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloropropyl)carbamate?
The InChIKey is BBAFVRDQRAEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-(2-chloropropyl)carbamate?
tert-butyl N-(2-chloropropyl)carbamate has a molecular weight of 193.67 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloropropyl)carbamate is sourced from PubChem (CID 45091868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).