trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate

C15H20F2O4 — CID 86740314

IUPACtrans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)OCC(F)F)C1(C)C
InChIInChI=1S/C15H20F2O4/c1-14(2,3)21-13(19)12-9(15(12,4)5)6-7-11(18)20-8-10(16)17/h9-10,12H,8H2,1-5H3/t9-,12-/m0/s1
InChIKeyCEEOBZRTMIWUJI-CABZTGNLSA-N
MW302.32 g/mol
LogP2.41
Rot. Bonds3

About trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86740314) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86740314
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Nametrans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)OCC(F)F)C1(C)C
InChIInChI=1S/C15H20F2O4/c1-14(2,3)21-13(19)12-9(15(12,4)5)6-7-11(18)20-8-10(16)17/h9-10,12H,8H2,1-5H3/t9-,12-/m0/s1
InChIKeyCEEOBZRTMIWUJI-CABZTGNLSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 86740314) is trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)OCC(F)F)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CEEOBZRTMIWUJI-CABZTGNLSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-14(2,3)21-13(19)12-9(15(12,4)5)6-7-11(18)20-8-10(16)17/h9-10,12H,8H2,1-5H3/t9-,12-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86740314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).