cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid

C7H8F2O4 — CID 59958792

IUPACcis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid
SMILESC[C@@H](C(=O)O)[C@H]1[C@@H](C(=O)O)C1(F)F
InChIInChI=1S/C7H8F2O4/c1-2(5(10)11)3-4(6(12)13)7(3,8)9/h2-4H,1H3,(H,10,11)(H,12,13)/t2-,3+,4+/m1/s1
InChIKeyFTIKMRUJSDXXBJ-UZBSEBFBSA-N
MW194.13 g/mol
LogP0.67
Rot. Bonds3

About cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid

cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 59958792) has the molecular formula C7H8F2O4 and a molecular weight of 194.13 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid
PubChem CID59958792
Molecular FormulaC7H8F2O4
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Namecis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid
SMILESC[C@@H](C(=O)O)[C@H]1[C@@H](C(=O)O)C1(F)F
InChIInChI=1S/C7H8F2O4/c1-2(5(10)11)3-4(6(12)13)7(3,8)9/h2-4H,1H3,(H,10,11)(H,12,13)/t2-,3+,4+/m1/s1
InChIKeyFTIKMRUJSDXXBJ-UZBSEBFBSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid (CID 59958792) is cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid is C[C@@H](C(=O)O)[C@H]1[C@@H](C(=O)O)C1(F)F.
What is the InChIKey of cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?
The InChIKey is FTIKMRUJSDXXBJ-UZBSEBFBSA-N. The full InChI is InChI=1S/C7H8F2O4/c1-2(5(10)11)3-4(6(12)13)7(3,8)9/h2-4H,1H3,(H,10,11)(H,12,13)/t2-,3+,4+/m1/s1.
What are the key properties of cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 194.13 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 59958792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).