tert-butyl 2-fluoropyrrolidine-1-carboxylate

C9H16FNO2 — CID 25000884

IUPACtert-butyl 2-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1F
InChIInChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h7H,4-6H2,1-3H3
InChIKeyNRUZOHXZNYYIFQ-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 2-fluoropyrrolidine-1-carboxylate

tert-butyl 2-fluoropyrrolidine-1-carboxylate (PubChem CID 25000884) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is tert-butyl 2-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoropyrrolidine-1-carboxylate
PubChem CID25000884
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nametert-butyl 2-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1F
InChIInChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h7H,4-6H2,1-3H3
InChIKeyNRUZOHXZNYYIFQ-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 2-fluoropyrrolidine-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

N-Boc-pyrrolidine
CID 643455
(R)-1-Boc-2-methylpyrrolidine
CID 1519407
(S)-N-Boc-2-methylpyrrolidine
CID 9794078
tert-Butyl 3-iodopyrrolidine-1-carboxylate
CID 23251108
1,1-Dimethylethyl 2-(tributylstannyl)-1-pyrrolidinecarboxylate
CID 10027272
Tert-butyl 2-methylpyrrolidine-1-carboxylate
CID 10081260
Tert-butyl 2-methoxypyrrolidine-1-carboxylate
CID 10899667
Tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate
CID 46242130
Potassium (1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)trifluoroboranuide
CID 74787601
tert-Butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-Butyl (2S,5S)-2,5-dimethylpyrrolidine-1-carboxylate
CID 71310640
Potassium {1-[(t-butoxy)carbonyl]pyrrolidin-3-yltrifluoroboranuide
CID 71698035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-fluoropyrrolidine-1-carboxylate (CID 25000884) is tert-butyl 2-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1F.
What is the InChIKey of tert-butyl 2-fluoropyrrolidine-1-carboxylate?
The InChIKey is NRUZOHXZNYYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-fluoropyrrolidine-1-carboxylate has a molecular weight of 189.23 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 25000884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).