tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate

C9H16FNO2 — CID 20521904

IUPACtert-butyl N-(1-fluorobut-3-en-2-yl)carbamate
SMILESC=CC(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H16FNO2/c1-5-7(6-10)11-8(12)13-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,12)
InChIKeySNPKNGZHHGVFHG-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate

tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate (PubChem CID 20521904) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-fluorobut-3-en-2-yl)carbamate
PubChem CID20521904
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nametert-butyl N-(1-fluorobut-3-en-2-yl)carbamate
SMILESC=CC(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H16FNO2/c1-5-7(6-10)11-8(12)13-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,12)
InChIKeySNPKNGZHHGVFHG-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate (CID 20521904) is tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate is C=CC(CF)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate?
The InChIKey is SNPKNGZHHGVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-5-7(6-10)11-8(12)13-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,12).
What are the key properties of tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate?
tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate has a molecular weight of 189.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-fluorobut-3-en-2-yl)carbamate is sourced from PubChem (CID 20521904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).