tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate

C9H15FN2O3 — CID 126504386

IUPACtert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(C(N)=O)C1
InChIInChI=1S/C9H15FN2O3/c1-8(2,3)15-7(14)12-4-9(10,5-12)6(11)13/h4-5H2,1-3H3,(H2,11,13)
InChIKeyVJYHTACSXUONTR-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.43
Rot. Bonds1

About tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate

tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate (PubChem CID 126504386) has the molecular formula C9H15FN2O3 and a molecular weight of 218.23 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate
PubChem CID126504386
Molecular FormulaC9H15FN2O3
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(C(N)=O)C1
InChIInChI=1S/C9H15FN2O3/c1-8(2,3)15-7(14)12-4-9(10,5-12)6(11)13/h4-5H2,1-3H3,(H2,11,13)
InChIKeyVJYHTACSXUONTR-UHFFFAOYSA-N
XLogP0.43
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-Butyl 2-oxoazetidine-1-carboxylate
CID 23179885
tert-Butyl 3-carbamoylazetidine-1-carboxylate
CID 21307329
tert-Butyl 3-(aminomethyl)-3-fluoroazetidine-1-carboxylate
CID 53487876
Tert-butyl 3-(aminomethyl)-3-(fluoromethyl)azetidine-1-carboxylate
CID 105472572
Tert-butyl 3-(aminomethyl)-3-carbamoylazetidine-1-carboxylate
CID 129958869
Tert-butyl (3-amino-3-oxopropyl)(methyl)carbamate
CID 17809044
1-Boc-3-(methylaminomethyl)-3-fluoroazetidine
CID 72208228
Tert-butyl 3-carbonofluoridoylazetidine-1-carboxylate
CID 118155290
Tert-butyl 3-[(dimethylamino)methyl]-3-fluoroazetidine-1-carboxylate
CID 155742156
Tert-butyl 3-(dimethylcarbamoyl)-3-fluoroazetidine-1-carboxylate
CID 166546969
Tert-butyl 3-carbamoyl-3-(1-fluoroethyl)azetidine-1-carboxylate
CID 170711267
Tert-butyl 3-[2-(diethylamino)ethylcarbamoyl]-3-fluoroazetidine-1-carboxylate
CID 178059474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate (CID 126504386) is tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(C(N)=O)C1.
What is the InChIKey of tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate?
The InChIKey is VJYHTACSXUONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O3/c1-8(2,3)15-7(14)12-4-9(10,5-12)6(11)13/h4-5H2,1-3H3,(H2,11,13).
What are the key properties of tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate has a molecular weight of 218.23 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 126504386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).