cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate

C9H12F2O2 — CID 126764041

IUPACcis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=C(F)F)[C@@H](C)C1
InChIInChI=1S/C9H12F2O2/c1-5-3-6(9(12)13-2)4-7(5)8(10)11/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyHOOXFILKLRVWQO-NTSWFWBYSA-N
MW190.19 g/mol
LogP2.36
Rot. Bonds1

About cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate

cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate (PubChem CID 126764041) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate
PubChem CID126764041
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namecis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=C(F)F)[C@@H](C)C1
InChIInChI=1S/C9H12F2O2/c1-5-3-6(9(12)13-2)4-7(5)8(10)11/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyHOOXFILKLRVWQO-NTSWFWBYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate (CID 126764041) is cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate is COC(=O)[C@H]1CC(=C(F)F)[C@@H](C)C1.
What is the InChIKey of cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate?
The InChIKey is HOOXFILKLRVWQO-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-5-3-6(9(12)13-2)4-7(5)8(10)11/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate?
cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate has a molecular weight of 190.19 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,4S)-3-(difluoromethylidene)-4-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 126764041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).