tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C10H18FNO3 — CID 97289458

IUPACtert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](F)C1
InChIInChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-4-7(6-13)8(11)5-12/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyUUTMCLLVLHWFJR-JGVFFNPUSA-N
MW219.26 g/mol
LogP1.18
Rot. Bonds1

About tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 97289458) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID97289458
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](F)C1
InChIInChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-4-7(6-13)8(11)5-12/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyUUTMCLLVLHWFJR-JGVFFNPUSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)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 (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 97289458) is tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UUTMCLLVLHWFJR-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-4-7(6-13)8(11)5-12/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 219.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97289458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).