tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C11H20FNO3 — CID 156538802

IUPACtert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](F)(CCO)C1
InChIInChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-4-11(12,8-13)5-7-14/h14H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyNNOQRUPAKQYJGC-NSHDSACASA-N
MW233.28 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 156538802) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID156538802
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](F)(CCO)C1
InChIInChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-4-11(12,8-13)5-7-14/h14H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyNNOQRUPAKQYJGC-NSHDSACASA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate
CID 157060263
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
CID 88867098
tert-butyl 3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylate
CID 126738763
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl (3R)-3-ethyl-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 16723836
tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166517158
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 156538802) is tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](F)(CCO)C1.
What is the InChIKey of tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is NNOQRUPAKQYJGC-NSHDSACASA-N. The full InChI is InChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-4-11(12,8-13)5-7-14/h14H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 233.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156538802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).