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

C15H25F2NO4 — CID 76753488

IUPACtert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC2CCCCO2)CC1C(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
InChIKeyXTUGAGCSQDAFNW-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.17
Rot. Bonds3

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

tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 76753488) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID76753488
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Nametert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC2CCCCO2)CC1C(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
InChIKeyXTUGAGCSQDAFNW-UHFFFAOYSA-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

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)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 20648572
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
(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
Tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70226045
tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70226047
3-Fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90157832
4-Fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90158143
tert-butyl (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 134321280
(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 138731740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 76753488) is tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OC2CCCCO2)CC1C(F)F.
What is the InChIKey of tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is XTUGAGCSQDAFNW-UHFFFAOYSA-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.
What are the key properties of tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl 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 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 76753488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).