tert-butyl N-(1-chloroprop-2-ynyl)carbamate

C8H12ClNO2 — CID 135037010

IUPACtert-butyl N-(1-chloroprop-2-ynyl)carbamate
SMILESC#CC(Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H12ClNO2/c1-5-6(9)10-7(11)12-8(2,3)4/h1,6H,2-4H3,(H,10,11)
InChIKeyYRCFPWOGNSVZPW-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl N-(1-chloroprop-2-ynyl)carbamate

tert-butyl N-(1-chloroprop-2-ynyl)carbamate (PubChem CID 135037010) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is tert-butyl N-(1-chloroprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloroprop-2-ynyl)carbamate
PubChem CID135037010
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Nametert-butyl N-(1-chloroprop-2-ynyl)carbamate
SMILESC#CC(Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H12ClNO2/c1-5-6(9)10-7(11)12-8(2,3)4/h1,6H,2-4H3,(H,10,11)
InChIKeyYRCFPWOGNSVZPW-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(1-chloroprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(1-chloroprop-2-ynyl)carbamate (CID 135037010) is tert-butyl N-(1-chloroprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chloroprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(1-chloroprop-2-ynyl)carbamate is C#CC(Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-chloroprop-2-ynyl)carbamate?
The InChIKey is YRCFPWOGNSVZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-5-6(9)10-7(11)12-8(2,3)4/h1,6H,2-4H3,(H,10,11).
What are the key properties of tert-butyl N-(1-chloroprop-2-ynyl)carbamate?
tert-butyl N-(1-chloroprop-2-ynyl)carbamate has a molecular weight of 189.64 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloroprop-2-ynyl)carbamate is sourced from PubChem (CID 135037010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).