tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate

C22H32F2N6O3 — CID 57327504

IUPACtert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H32F2N6O3/c1-21(2,3)33-20(32)30-14-16(13-17(30)18(31)29-8-5-22(23,24)15-29)27-9-11-28(12-10-27)19-25-6-4-7-26-19/h4,6-7,16-17H,5,8-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyNGOWROOEDIAESU-IRXDYDNUSA-N
MW466.53 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 57327504) has the molecular formula C22H32F2N6O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate
PubChem CID57327504
Molecular FormulaC22H32F2N6O3
Molecular Weight466.53 g/mol
Exact Mass466.25
IUPAC Nametert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H32F2N6O3/c1-21(2,3)33-20(32)30-14-16(13-17(30)18(31)29-8-5-22(23,24)15-29)27-9-11-28(12-10-27)19-25-6-4-7-26-19/h4,6-7,16-17H,5,8-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyNGOWROOEDIAESU-IRXDYDNUSA-N
XLogP1.84
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Gosogliptin
CID 11516136
2-[2-(3-Fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 72793651
cis-((3R,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565582
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
CID 44565583
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(pyrrolidin-1-yl)methanone
CID 44565889
cis-((R)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565890
cis-((S)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565891
cis-((3S,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565892
cis-(3,3-difluoroazetidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565586
trans-(3,3-difluoropyrrolidin-1-yl)((2S,4R)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565611
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-ium-2-yl]methanone
CID 72199837
(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide
CID 118753278

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate (CID 57327504) is tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is NGOWROOEDIAESU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H32F2N6O3/c1-21(2,3)33-20(32)30-14-16(13-17(30)18(31)29-8-5-22(23,24)15-29)27-9-11-28(12-10-27)19-25-6-4-7-26-19/h4,6-7,16-17H,5,8-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57327504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).