tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate

C12H22FNO3 — CID 170677337

IUPACtert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)CC1CCCO
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-8-9(13)7-10(14)5-4-6-15/h9-10,15H,4-8H2,1-3H3/t9-,10?/m1/s1
InChIKeyZFSSZBSNEABTDC-YHMJZVADSA-N
MW247.31 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate (PubChem CID 170677337) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
PubChem CID170677337
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)CC1CCCO
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-8-9(13)7-10(14)5-4-6-15/h9-10,15H,4-8H2,1-3H3/t9-,10?/m1/s1
InChIKeyZFSSZBSNEABTDC-YHMJZVADSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate (CID 170677337) is tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)CC1CCCO.
What is the InChIKey of tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate?
The InChIKey is ZFSSZBSNEABTDC-YHMJZVADSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-8-9(13)7-10(14)5-4-6-15/h9-10,15H,4-8H2,1-3H3/t9-,10?/m1/s1.
What are the key properties of tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate has a molecular weight of 247.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170677337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).