tert-butyl N-(2-chlorobut-3-ynyl)carbamate

C9H14ClNO2 — CID 11183306

IUPACtert-butyl N-(2-chlorobut-3-ynyl)carbamate
SMILESC#CC(Cl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H14ClNO2/c1-5-7(10)6-11-8(12)13-9(2,3)4/h1,7H,6H2,2-4H3,(H,11,12)
InChIKeyZTEPUJJDHBGPKM-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl N-(2-chlorobut-3-ynyl)carbamate

tert-butyl N-(2-chlorobut-3-ynyl)carbamate (PubChem CID 11183306) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is tert-butyl N-(2-chlorobut-3-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chlorobut-3-ynyl)carbamate
PubChem CID11183306
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Nametert-butyl N-(2-chlorobut-3-ynyl)carbamate
SMILESC#CC(Cl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H14ClNO2/c1-5-7(10)6-11-8(12)13-9(2,3)4/h1,7H,6H2,2-4H3,(H,11,12)
InChIKeyZTEPUJJDHBGPKM-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chlorobut-3-ynyl)carbamate?
The IUPAC name of tert-butyl N-(2-chlorobut-3-ynyl)carbamate (CID 11183306) is tert-butyl N-(2-chlorobut-3-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chlorobut-3-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chlorobut-3-ynyl)carbamate is C#CC(Cl)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chlorobut-3-ynyl)carbamate?
The InChIKey is ZTEPUJJDHBGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-5-7(10)6-11-8(12)13-9(2,3)4/h1,7H,6H2,2-4H3,(H,11,12).
What are the key properties of tert-butyl N-(2-chlorobut-3-ynyl)carbamate?
tert-butyl N-(2-chlorobut-3-ynyl)carbamate has a molecular weight of 203.67 g/mol, XLogP of 1.75, 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-chlorobut-3-ynyl)carbamate is sourced from PubChem (CID 11183306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).