tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate

C11H19F2NO3 — CID 102537967

IUPACtert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(O)C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-7(15)8-5-11(12,13)6-14(8)9(16)17-10(2,3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyUMFREFUMQINYEQ-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 102537967) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID102537967
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(O)C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-7(15)8-5-11(12,13)6-14(8)9(16)17-10(2,3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyUMFREFUMQINYEQ-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(tert-Butoxycarbonyl)-D-prolinol
CID 688279
(S)-(-)-N-Boc-prolinol
CID 643448
tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 550865
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 20648577
Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
N-Boc-trans-4-hydroxy-L-prolinol
CID 11275979
tert-Butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10608802
tert-Butyl (2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10680283
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 11008972
tert-Butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 12709320
tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14117009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate (CID 102537967) is tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate is CC(O)C1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is UMFREFUMQINYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-7(15)8-5-11(12,13)6-14(8)9(16)17-10(2,3)4/h7-8,15H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102537967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).