trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate

C11H13FN2O2 — CID 167228765

IUPACtrans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ncc(F)c(C)n1
InChIInChI=1S/C11H13FN2O2/c1-3-16-11(15)8-4-7(8)10-13-5-9(12)6(2)14-10/h5,7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyNSMWAKJLQVSSJH-YUMQZZPRSA-N
MW224.23 g/mol
LogP1.59
Rot. Bonds3

About trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate (PubChem CID 167228765) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
PubChem CID167228765
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Nametrans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ncc(F)c(C)n1
InChIInChI=1S/C11H13FN2O2/c1-3-16-11(15)8-4-7(8)10-13-5-9(12)6(2)14-10/h5,7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyNSMWAKJLQVSSJH-YUMQZZPRSA-N
XLogP1.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(5-fluoropyrimidin-4-yl)propanoate
CID 67382654
Ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate
CID 68846459
cis-ethyl (1R,2R)-1-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 165132089
trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
CID 165132928
trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
CID 167228427
trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 167228430
trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 167228658
trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
CID 167228818
trans-methyl (1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 170693916
cis-ethyl (1S,2S)-1-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 170693930
trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid
CID 170693949
cis-ethyl (1R,2R)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 170693955

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate (CID 167228765) is trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ncc(F)c(C)n1.
What is the InChIKey of trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
The InChIKey is NSMWAKJLQVSSJH-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-3-16-11(15)8-4-7(8)10-13-5-9(12)6(2)14-10/h5,7-8H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate has a molecular weight of 224.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(5-fluoro-4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 167228765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).