tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate

C15H27F2NO3 — CID 90273937

IUPACtert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CC(F)F
InChIInChI=1S/C15H27F2NO3/c1-5-6-7-20-12-10-18(9-11(12)8-13(16)17)14(19)21-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyUCMBYOZTIYFQKA-VXGBXAGGSA-N
MW307.38 g/mol
LogP3.69
Rot. Bonds6

About tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 90273937) has the molecular formula C15H27F2NO3 and a molecular weight of 307.38 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate
PubChem CID90273937
Molecular FormulaC15H27F2NO3
Molecular Weight307.38 g/mol
Exact Mass307.20
IUPAC Nametert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CC(F)F
InChIInChI=1S/C15H27F2NO3/c1-5-6-7-20-12-10-18(9-11(12)8-13(16)17)14(19)21-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyUCMBYOZTIYFQKA-VXGBXAGGSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate (CID 90273937) is tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate is CCCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CC(F)F.
What is the InChIKey of tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is UCMBYOZTIYFQKA-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H27F2NO3/c1-5-6-7-20-12-10-18(9-11(12)8-13(16)17)14(19)21-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90273937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).