tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate

C14H23F2NO4 — CID 118102735

IUPACtert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CC[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-5-20-11(18)7-6-10-8-14(15,16)9-17(10)12(19)21-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyKJPWRPBAVPPGFI-JTQLQIEISA-N
MW307.34 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 118102735) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID118102735
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CC[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-5-20-11(18)7-6-10-8-14(15,16)9-17(10)12(19)21-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyKJPWRPBAVPPGFI-JTQLQIEISA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 118102735) is tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)CC[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is KJPWRPBAVPPGFI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-5-20-11(18)7-6-10-8-14(15,16)9-17(10)12(19)21-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118102735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).