tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate

C14H24F3NO3 — CID 107092991

IUPACtert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)CCCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NO3/c1-13(2,3)21-12(20)18-8-6-10(9-18)11(19)5-4-7-14(15,16)17/h10-11,19H,4-9H2,1-3H3
InChIKeyQBENCURDTADQCS-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate

tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate (PubChem CID 107092991) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate
PubChem CID107092991
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)CCCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NO3/c1-13(2,3)21-12(20)18-8-6-10(9-18)11(19)5-4-7-14(15,16)17/h10-11,19H,4-9H2,1-3H3
InChIKeyQBENCURDTADQCS-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 49760530
tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 10199348
3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
tert-butyl (3S)-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 66821607
(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
3-[(4,4-Difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 66900267
Tert-butyl 3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 68777158
tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 70646866
tert-Butyl trans-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 89460100
tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 90273938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate (CID 107092991) is tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)CCCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate?
The InChIKey is QBENCURDTADQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-13(2,3)21-12(20)18-8-6-10(9-18)11(19)5-4-7-14(15,16)17/h10-11,19H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).