tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol

C33H58F6N4O4 — CID 157111908

IUPACtert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCC[C@H]1CCC(O)C(F)(F)F.CC1CNCCC1N1CCC[C@H]1CCC(O)C(F)(F)F
InChIInChI=1S/C19H33F3N2O3.C14H25F3N2O/c1-13-12-23(17(26)27-18(2,3)4)11-9-15(13)24-10-5-6-14(24)7-8-16(25)19(20,21)22;1-10-9-18-7-6-12(10)19-8-2-3-11(19)4-5-13(20)14(15,16)17/h13-16,25H,5-12H2,1-4H3;10-13,18,20H,2-9H2,1H3/t13?,14-,15?,16?;10?,11-,12?,13?/m00/s1
InChIKeyAGYKVSSUUFXMRB-TVJQUEKPSA-N
MW688.84 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol

tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol (PubChem CID 157111908) has the molecular formula C33H58F6N4O4 and a molecular weight of 688.84 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol
PubChem CID157111908
Molecular FormulaC33H58F6N4O4
Molecular Weight688.84 g/mol
Exact Mass688.44
IUPAC Nametert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCC[C@H]1CCC(O)C(F)(F)F.CC1CNCCC1N1CCC[C@H]1CCC(O)C(F)(F)F
InChIInChI=1S/C19H33F3N2O3.C14H25F3N2O/c1-13-12-23(17(26)27-18(2,3)4)11-9-15(13)24-10-5-6-14(24)7-8-16(25)19(20,21)22;1-10-9-18-7-6-12(10)19-8-2-3-11(19)4-5-13(20)14(15,16)17/h13-16,25H,5-12H2,1-4H3;10-13,18,20H,2-9H2,1H3/t13?,14-,15?,16?;10?,11-,12?,13?/m00/s1
InChIKeyAGYKVSSUUFXMRB-TVJQUEKPSA-N
XLogP5.95
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol with MolForge

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Related Compounds

tert-butyl 1,8-diazaspiro[4.5]decane-1-carboxylate;1-O-tert-butyl 8-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1,8-diazaspiro[4.5]decane-1,8-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 157524599
tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 161085543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol?
The IUPAC name of tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol (CID 157111908) is tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol.
What is the SMILES notation for tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol?
The canonical SMILES for tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol is CC1CN(C(=O)OC(C)(C)C)CCC1N1CCC[C@H]1CCC(O)C(F)(F)F.CC1CNCCC1N1CCC[C@H]1CCC(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol?
The InChIKey is AGYKVSSUUFXMRB-TVJQUEKPSA-N. The full InChI is InChI=1S/C19H33F3N2O3.C14H25F3N2O/c1-13-12-23(17(26)27-18(2,3)4)11-9-15(13)24-10-5-6-14(24)7-8-16(25)19(20,21)22;1-10-9-18-7-6-12(10)19-8-2-3-11(19)4-5-13(20)14(15,16)17/h13-16,25H,5-12H2,1-4H3;10-13,18,20H,2-9H2,1H3/t13?,14-,15?,16?;10?,11-,12?,13?/m00/s1.
What are the key properties of tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol?
tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol has a molecular weight of 688.84 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol is sourced from PubChem (CID 157111908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).