tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C17H23F2NO3 — CID 20648568

IUPACtert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COCc1ccccc1
InChIInChI=1S/C17H23F2NO3/c1-16(2,3)23-15(21)20-12-17(18,19)9-14(20)11-22-10-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyMSUDYSLUIKKLPZ-AWEZNQCLSA-N
MW327.37 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 20648568) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID20648568
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COCc1ccccc1
InChIInChI=1S/C17H23F2NO3/c1-16(2,3)23-15(21)20-12-17(18,19)9-14(20)11-22-10-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyMSUDYSLUIKKLPZ-AWEZNQCLSA-N
XLogP3.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-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 (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 20648568) is tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MSUDYSLUIKKLPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-16(2,3)23-15(21)20-12-17(18,19)9-14(20)11-22-10-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 20648568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).