tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate

C13H23F2NO3 — CID 171748790

IUPACtert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CCCO
InChIInChI=1S/C13H23F2NO3/c1-11(2,3)19-10(18)16-9-13(14,15)8-12(16,4)6-5-7-17/h17H,5-9H2,1-4H3
InChIKeyWRYVOOHRZZRBCN-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 171748790) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID171748790
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CCCO
InChIInChI=1S/C13H23F2NO3/c1-11(2,3)19-10(18)16-9-13(14,15)8-12(16,4)6-5-7-17/h17H,5-9H2,1-4H3
InChIKeyWRYVOOHRZZRBCN-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate (CID 171748790) is tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CCCO.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is WRYVOOHRZZRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-11(2,3)19-10(18)16-9-13(14,15)8-12(16,4)6-5-7-17/h17H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 279.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171748790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).