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

C10H17F2NO3 — CID 22001352

IUPACtert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1CO
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3
InChIKeyKQLZXWXCBWPDAD-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds1

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

tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 22001352) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID22001352
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1CO
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3
InChIKeyKQLZXWXCBWPDAD-UHFFFAOYSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.62
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
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
tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14117010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 22001352) is tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1CO.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KQLZXWXCBWPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.62, 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-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22001352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).