tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate

C13H23F2NO3 — CID 90166826

IUPACtert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCCCOC1CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H23F2NO3/c1-5-6-7-18-10-8-16(9-13(10,14)15)11(17)19-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyIPSTWVOYDBQYDP-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 90166826) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID90166826
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCCCOC1CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H23F2NO3/c1-5-6-7-18-10-8-16(9-13(10,14)15)11(17)19-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyIPSTWVOYDBQYDP-UHFFFAOYSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-acetoxypyrrolidine-1-carboxylate
CID 13466616
5-[1,1-Difluoro-3-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-1,3-oxazolidin-2-one
CID 101432697
tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11594503
methyl (3R,4R)-3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995644
Methyl 3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995698
tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 66803241
tert-butyl (4R)-4-(1-fluoro-1-methylethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67157475
5-(2,2-Difluoroethyl)-3-ethyl-1,3-oxazolidin-2-one
CID 67256965
tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67523144
tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
CID 70803116
3-Trifluoromethoxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 75406341
tert-butyl (3R)-3-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 86614896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate (CID 90166826) is tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate is CCCCOC1CN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is IPSTWVOYDBQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-5-6-7-18-10-8-16(9-13(10,14)15)11(17)19-12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 279.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90166826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).