trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate

C10H12F2O3 — CID 11160267

IUPACtrans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1C1=C(OC)C(F)(F)C1
InChIInChI=1S/C10H12F2O3/c1-14-8-7(4-10(8,11)12)5-3-6(5)9(13)15-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyIXAATVAXUTUXOK-PHDIDXHHSA-N
MW218.20 g/mol
LogP1.74
Rot. Bonds3

About trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate (PubChem CID 11160267) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate
PubChem CID11160267
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Nametrans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1C1=C(OC)C(F)(F)C1
InChIInChI=1S/C10H12F2O3/c1-14-8-7(4-10(8,11)12)5-3-6(5)9(13)15-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyIXAATVAXUTUXOK-PHDIDXHHSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate (CID 11160267) is trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1C1=C(OC)C(F)(F)C1.
What is the InChIKey of trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate?
The InChIKey is IXAATVAXUTUXOK-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-14-8-7(4-10(8,11)12)5-3-6(5)9(13)15-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(3,3-difluoro-2-methoxycyclobuten-1-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11160267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).