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

C9H16FNO3 — CID 57415883

IUPACtert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyKTBDFQPHEPDHQW-BQBZGAKWSA-N
MW205.23 g/mol
LogP0.94
Rot. Bonds

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

tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 57415883) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
PubChem CID57415883
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyKTBDFQPHEPDHQW-BQBZGAKWSA-N
XLogP0.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 854055
1-Boc-3-pyrrolidinol
CID 4416939
Compound 10
CID 13329883
(3R,4R)-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 57416936
tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 6544479
tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 11008972
tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14117009
tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14117010
1-Methoxycarbonylpyrrolidin-2-ol
CID 14333526
rac-tert-butyl (2R,3R)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14491998
rac-tert-butyl (3R,4R)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate
CID 14948608
tert-Butyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 22951485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate (CID 57415883) is tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KTBDFQPHEPDHQW-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 205.23 g/mol, XLogP of 0.94, 0 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-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57415883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).