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

C16H28F2N2O3 — CID 123440624

IUPACtert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(O)C1CC(F)(F)CN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F2N2O3/c1-11(21)13-9-16(17,18)10-20(13)12-5-7-19(8-6-12)14(22)23-15(2,3)4/h11-13,21H,5-10H2,1-4H3
InChIKeyPQHSLAVIQRQGGD-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.48
Rot. Bonds2

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

tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 123440624) has the molecular formula C16H28F2N2O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID123440624
Molecular FormulaC16H28F2N2O3
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(O)C1CC(F)(F)CN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F2N2O3/c1-11(21)13-9-16(17,18)10-20(13)12-5-7-19(8-6-12)14(22)23-15(2,3)4/h11-13,21H,5-10H2,1-4H3
InChIKeyPQHSLAVIQRQGGD-UHFFFAOYSA-N
XLogP2.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
tert-Butyl (2S)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566961
tert-butyl (2S,3R)-3-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 178102945
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
Tert-butyl 2-[fluoro(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 23511928
(S)-tert-butyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 57728196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 123440624) is tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC(O)C1CC(F)(F)CN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PQHSLAVIQRQGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O3/c1-11(21)13-9-16(17,18)10-20(13)12-5-7-19(8-6-12)14(22)23-15(2,3)4/h11-13,21H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.48, 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-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123440624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).