cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid

C9H12F2O4 — CID 118159956

IUPACcis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
SMILESCC(C)OC(=O)[C@@]1(C(=O)O)C[C@H]1C(F)F
InChIInChI=1S/C9H12F2O4/c1-4(2)15-8(14)9(7(12)13)3-5(9)6(10)11/h4-6H,3H2,1-2H3,(H,12,13)/t5-,9-/m0/s1
InChIKeyIZZQLSKXFSILLM-CDUCUWFYSA-N
MW222.19 g/mol
LogP1.29
Rot. Bonds4

About cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 118159956) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
PubChem CID118159956
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namecis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
SMILESCC(C)OC(=O)[C@@]1(C(=O)O)C[C@H]1C(F)F
InChIInChI=1S/C9H12F2O4/c1-4(2)15-8(14)9(7(12)13)3-5(9)6(10)11/h4-6H,3H2,1-2H3,(H,12,13)/t5-,9-/m0/s1
InChIKeyIZZQLSKXFSILLM-CDUCUWFYSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid (CID 118159956) is cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid is CC(C)OC(=O)[C@@]1(C(=O)O)C[C@H]1C(F)F.
What is the InChIKey of cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is IZZQLSKXFSILLM-CDUCUWFYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-4(2)15-8(14)9(7(12)13)3-5(9)6(10)11/h4-6H,3H2,1-2H3,(H,12,13)/t5-,9-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 222.19 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 118159956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).