trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate

C10H10F2N2O2 — CID 170693916

IUPACtrans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2nccc(C)n2)C1(F)F
InChIInChI=1S/C10H10F2N2O2/c1-5-3-4-13-8(14-5)6-7(9(15)16-2)10(6,11)12/h3-4,6-7H,1-2H3/t6-,7-/m0/s1
InChIKeyAEQJTHFCRNUZFW-BQBZGAKWSA-N
MW228.20 g/mol
LogP1.31
Rot. Bonds2

About trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate

trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate (PubChem CID 170693916) has the molecular formula C10H10F2N2O2 and a molecular weight of 228.20 g/mol. Its IUPAC name is trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
PubChem CID170693916
Molecular FormulaC10H10F2N2O2
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nametrans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2nccc(C)n2)C1(F)F
InChIInChI=1S/C10H10F2N2O2/c1-5-3-4-13-8(14-5)6-7(9(15)16-2)10(6,11)12/h3-4,6-7H,1-2H3/t6-,7-/m0/s1
InChIKeyAEQJTHFCRNUZFW-BQBZGAKWSA-N
XLogP1.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate (CID 170693916) is trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@@H](c2nccc(C)n2)C1(F)F.
What is the InChIKey of trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
The InChIKey is AEQJTHFCRNUZFW-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H10F2N2O2/c1-5-3-4-13-8(14-5)6-7(9(15)16-2)10(6,11)12/h3-4,6-7H,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 170693916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).