tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate

C16H28FNO4 — CID 178086367

IUPACtert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(F)(CO)C1CCOCC1
InChIInChI=1S/C16H28FNO4/c1-15(2,3)22-14(20)18-8-4-5-13(18)16(17,11-19)12-6-9-21-10-7-12/h12-13,19H,4-11H2,1-3H3/t13-,16?/m1/s1
InChIKeyJXWQJYYUABNQPF-JBZHPUCOSA-N
MW317.40 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 178086367) has the molecular formula C16H28FNO4 and a molecular weight of 317.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID178086367
Molecular FormulaC16H28FNO4
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Nametert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(F)(CO)C1CCOCC1
InChIInChI=1S/C16H28FNO4/c1-15(2,3)22-14(20)18-8-4-5-13(18)16(17,11-19)12-6-9-21-10-7-12/h12-13,19H,4-11H2,1-3H3/t13-,16?/m1/s1
InChIKeyJXWQJYYUABNQPF-JBZHPUCOSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate (CID 178086367) is tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(F)(CO)C1CCOCC1.
What is the InChIKey of tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is JXWQJYYUABNQPF-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H28FNO4/c1-15(2,3)22-14(20)18-8-4-5-13(18)16(17,11-19)12-6-9-21-10-7-12/h12-13,19H,4-11H2,1-3H3/t13-,16?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 317.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178086367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).