tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C15H26F2N2O3 — CID 126557141

IUPACtert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(F)(F)CC2CO)CC1
InChIInChI=1S/C15H26F2N2O3/c1-14(2,3)22-13(21)18-6-4-11(5-7-18)19-10-15(16,17)8-12(19)9-20/h11-12,20H,4-10H2,1-3H3
InChIKeyILQGIYDCNDSKMU-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 126557141) has the molecular formula C15H26F2N2O3 and a molecular weight of 320.38 g/mol. Its IUPAC name is tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID126557141
Molecular FormulaC15H26F2N2O3
Molecular Weight320.38 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(F)(F)CC2CO)CC1
InChIInChI=1S/C15H26F2N2O3/c1-14(2,3)22-13(21)18-6-4-11(5-7-18)19-10-15(16,17)8-12(19)9-20/h11-12,20H,4-10H2,1-3H3
InChIKeyILQGIYDCNDSKMU-UHFFFAOYSA-N
XLogP2.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
Tert-butyl 4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 56973583
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58483823
tert-butyl (2S,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67092752
1,1-Dimethylethyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)-1-pyrrolidinecarboxylate
CID 11129340
tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate
CID 24905735
Tert-butyl 4-[2-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]piperazine-1-carboxylate
CID 72040679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 126557141) is tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(F)(F)CC2CO)CC1.
What is the InChIKey of tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ILQGIYDCNDSKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O3/c1-14(2,3)22-13(21)18-6-4-11(5-7-18)19-10-15(16,17)8-12(19)9-20/h11-12,20H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 320.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126557141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).