tert-butyl N-(4-chlorobut-2-ynyl)carbamate

C9H14ClNO2 — CID 14561224

IUPACtert-butyl N-(4-chlorobut-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CCCl
InChIInChI=1S/C9H14ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h6-7H2,1-3H3,(H,11,12)
InChIKeyFVQYBAASQSUZOP-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.75
Rot. Bonds1

About tert-butyl N-(4-chlorobut-2-ynyl)carbamate

tert-butyl N-(4-chlorobut-2-ynyl)carbamate (PubChem CID 14561224) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is tert-butyl N-(4-chlorobut-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorobut-2-ynyl)carbamate
PubChem CID14561224
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Nametert-butyl N-(4-chlorobut-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CCCl
InChIInChI=1S/C9H14ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h6-7H2,1-3H3,(H,11,12)
InChIKeyFVQYBAASQSUZOP-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-3-Chloropropylamine
CID 10932310
tert-butyl N-(prop-2-yn-1-yl)carbamate
CID 11073648
tert-butyl N-(penta-2,4-diyn-1-yl)carbamate
CID 139048593
tert-butyl N-(2-chloropropyl)carbamate
CID 45091868
N-Boc-2-chloroethylamine
CID 3795708
tert-butyl N-(3-chloro-2-methylpropyl)carbamate
CID 114302662
tert-Butyl but-2-yn-1-ylcarbamate
CID 10261498
tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate
CID 59790401
tert-butyl N-(3-chloro-2-fluoro-2-methylpropyl)carbamate
CID 163929056
tert-butyl N-(2-chlorobut-3-ynyl)carbamate
CID 11183306
tert-butyl N-(1-chloroprop-2-ynyl)carbamate
CID 135037010
tert-Butyl (5-chloropenta-2,4-diyn-1-yl)carbamate
CID 139088336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorobut-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(4-chlorobut-2-ynyl)carbamate (CID 14561224) is tert-butyl N-(4-chlorobut-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorobut-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chlorobut-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#CCCl.
What is the InChIKey of tert-butyl N-(4-chlorobut-2-ynyl)carbamate?
The InChIKey is FVQYBAASQSUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h6-7H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(4-chlorobut-2-ynyl)carbamate?
tert-butyl N-(4-chlorobut-2-ynyl)carbamate has a molecular weight of 203.67 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorobut-2-ynyl)carbamate is sourced from PubChem (CID 14561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).