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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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
CID 172729107
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
methyl 2-(3,5-difluoro-4-hydroxyphenyl)cyclopropane-1-carboxylate
CID 90118121
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 98148498

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).