tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate

C12H22FNO2 — CID 90444367

IUPACtert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCF
InChIInChI=1S/C12H22FNO2/c1-9-7-14(8-10(9)5-6-13)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyNRMDREUPBBJMIK-NXEZZACHSA-N
MW231.31 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 90444367) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID90444367
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Nametert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCF
InChIInChI=1S/C12H22FNO2/c1-9-7-14(8-10(9)5-6-13)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyNRMDREUPBBJMIK-NXEZZACHSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate (CID 90444367) is tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCF.
What is the InChIKey of tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NRMDREUPBBJMIK-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-9-7-14(8-10(9)5-6-13)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 231.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(2-fluoroethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90444367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).