tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate

C13H23F2NO3 — CID 70803116

IUPACtert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
SMILESCCC(F)(F)OC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO3/c1-5-13(14,15)18-9-10-7-6-8-16(10)11(17)19-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyNDYFTATXZFODTC-JTQLQIEISA-N
MW279.33 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 70803116) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
PubChem CID70803116
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
SMILESCCC(F)(F)OC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO3/c1-5-13(14,15)18-9-10-7-6-8-16(10)11(17)19-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyNDYFTATXZFODTC-JTQLQIEISA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate (CID 70803116) is tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate is CCC(F)(F)OC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NDYFTATXZFODTC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-5-13(14,15)18-9-10-7-6-8-16(10)11(17)19-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 279.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70803116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).