tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

C18H32FNO4 — CID 139309139

IUPACtert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCCCC(F)[C@@H]1C[C@@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO4/c1-5-8-14(19)15-11-13(23-16-9-6-7-10-22-16)12-20(15)17(21)24-18(2,3)4/h13-16H,5-12H2,1-4H3/t13-,14?,15+,16?/m1/s1
InChIKeyOJHKYHYEMYMWJO-CIDNJEQPSA-N
MW345.46 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 139309139) has the molecular formula C18H32FNO4 and a molecular weight of 345.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID139309139
Molecular FormulaC18H32FNO4
Molecular Weight345.46 g/mol
Exact Mass345.23
IUPAC Nametert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCCCC(F)[C@@H]1C[C@@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO4/c1-5-8-14(19)15-11-13(23-16-9-6-7-10-22-16)12-20(15)17(21)24-18(2,3)4/h13-16H,5-12H2,1-4H3/t13-,14?,15+,16?/m1/s1
InChIKeyOJHKYHYEMYMWJO-CIDNJEQPSA-N
XLogP4.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117032
Tert-butyl 2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117031
tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303281
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
Tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 76753488
tert-butyl (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 134321280
tert-butyl (2S,4S)-4-(oxan-2-yloxy)-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 140213769
(2S)-2-[1-Hydroxy-4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-1-pyrrolidinecarboxylic acid tert-butyl ester
CID 101323097
tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303301
tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303341
tert-butyl (2R,4R)-2-ethyl-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 157604380
tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 160924323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 139309139) is tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CCCC(F)[C@@H]1C[C@@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is OJHKYHYEMYMWJO-CIDNJEQPSA-N. The full InChI is InChI=1S/C18H32FNO4/c1-5-8-14(19)15-11-13(23-16-9-6-7-10-22-16)12-20(15)17(21)24-18(2,3)4/h13-16H,5-12H2,1-4H3/t13-,14?,15+,16?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139309139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).