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

C15H25F2NO4 — CID 58303414

IUPACtert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC2CCCCO2)C[C@H]1C(F)F
InChIInChI=1S/C15H25F2NO4/c1-15(2,3)22-14(19)18-9-10(8-11(18)13(16)17)21-12-6-4-5-7-20-12/h10-13H,4-9H2,1-3H3/t10-,11-,12?/m0/s1
InChIKeyXTUGAGCSQDAFNW-NDQFZYFBSA-N
MW321.36 g/mol
LogP3.17
Rot. Bonds3

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

tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 58303414) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID58303414
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Nametert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC2CCCCO2)C[C@H]1C(F)F
InChIInChI=1S/C15H25F2NO4/c1-15(2,3)22-14(19)18-9-10(8-11(18)13(16)17)21-12-6-4-5-7-20-12/h10-13H,4-9H2,1-3H3/t10-,11-,12?/m0/s1
InChIKeyXTUGAGCSQDAFNW-NDQFZYFBSA-N
XLogP3.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate
CID 11312791
tert-butyl 4-(oxan-2-yloxy)piperidine-1-carboxylate
CID 19019548
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 10576854
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 19708832
(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670447
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 58303414) is tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OC2CCCCO2)C[C@H]1C(F)F.
What is the InChIKey of tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is XTUGAGCSQDAFNW-NDQFZYFBSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-15(2,3)22-14(19)18-9-10(8-11(18)13(16)17)21-12-6-4-5-7-20-12/h10-13H,4-9H2,1-3H3/t10-,11-,12?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).