tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C19H33F3N2O3 — CID 142303194

IUPACtert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1CCC(O)C(F)(F)F
InChIInChI=1S/C19H33F3N2O3/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/h13-16,25H,5-12H2,1-4H3
InChIKeyRQHYCVDTTWNSHJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.80
Rot. Bonds4

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

tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 142303194) has the molecular formula C19H33F3N2O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID142303194
Molecular FormulaC19H33F3N2O3
Molecular Weight394.48 g/mol
Exact Mass394.24
IUPAC Nametert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1CCC(O)C(F)(F)F
InChIInChI=1S/C19H33F3N2O3/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/h13-16,25H,5-12H2,1-4H3
InChIKeyRQHYCVDTTWNSHJ-UHFFFAOYSA-N
XLogP3.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
(R)-3-[(S)-(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892198
tert-butyl (3R)-3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892199
tert-butyl 3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892200
tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 123927447
tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 134324879
tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 146549421
Tert-butyl 2-(2,2-difluoro-3-hydroxybutyl)pyrrolidine-1-carboxylate
CID 105521288
tert-butyl 4-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134325104
Tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134325107
Tert-butyl 3-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 75373478
tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97216765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 142303194) is tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1CCC(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RQHYCVDTTWNSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N2O3/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/h13-16,25H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142303194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).