cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H20F2O4 — CID 22837161

IUPACcis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)[C@@H](C#CC(=O)OCC(F)F)C1(C)C
InChIInChI=1S/C15H20F2O4/c1-13(2,3)15(12(19)20)9(14(15,4)5)6-7-11(18)21-8-10(16)17/h9-10H,8H2,1-5H3,(H,19,20)/t9-,15+/m0/s1
InChIKeyISWJHEGIEWLYPU-BJOHPYRUSA-N
MW302.32 g/mol
LogP2.57
Rot. Bonds3

About cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22837161) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22837161
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Namecis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)[C@@H](C#CC(=O)OCC(F)F)C1(C)C
InChIInChI=1S/C15H20F2O4/c1-13(2,3)15(12(19)20)9(14(15,4)5)6-7-11(18)21-8-10(16)17/h9-10H,8H2,1-5H3,(H,19,20)/t9-,15+/m0/s1
InChIKeyISWJHEGIEWLYPU-BJOHPYRUSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22837161) is cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)O)[C@@H](C#CC(=O)OCC(F)F)C1(C)C.
What is the InChIKey of cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ISWJHEGIEWLYPU-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-13(2,3)15(12(19)20)9(14(15,4)5)6-7-11(18)21-8-10(16)17/h9-10H,8H2,1-5H3,(H,19,20)/t9-,15+/m0/s1.
What are the key properties of cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 302.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22837161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).