tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate

C14H18F9NO3 — CID 24905735

IUPACtert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F9NO3/c1-10(2,3)27-9(26)24-6-4-5-7(24)8(25)11(15,16)12(17,18)13(19,20)14(21,22)23/h7-8,25H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeySMWSHSTZNSSDIW-JGVFFNPUSA-N
MW419.28 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate (PubChem CID 24905735) has the molecular formula C14H18F9NO3 and a molecular weight of 419.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate
PubChem CID24905735
Molecular FormulaC14H18F9NO3
Molecular Weight419.28 g/mol
Exact Mass419.11
IUPAC Nametert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F9NO3/c1-10(2,3)27-9(26)24-6-4-5-7(24)8(25)11(15,16)12(17,18)13(19,20)14(21,22)23/h7-8,25H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeySMWSHSTZNSSDIW-JGVFFNPUSA-N
XLogP4.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(tert-Butoxycarbonyl)-D-prolinol
CID 688279
(S)-(-)-N-Boc-prolinol
CID 643448
tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 550865
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
1,1-Dimethylethyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)-1-pyrrolidinecarboxylate
CID 11129340
Tert-butyl (2R,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 10934496

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate (CID 24905735) is tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate?
The InChIKey is SMWSHSTZNSSDIW-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H18F9NO3/c1-10(2,3)27-9(26)24-6-4-5-7(24)8(25)11(15,16)12(17,18)13(19,20)14(21,22)23/h7-8,25H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate has a molecular weight of 419.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-hydroxypentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24905735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).