trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate

C11H13FN2O2 — CID 167228818

IUPACtrans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nccc(CF)n1
InChIInChI=1S/C11H13FN2O2/c1-2-16-11(15)9-5-8(9)10-13-4-3-7(6-12)14-10/h3-4,8-9H,2,5-6H2,1H3/t8-,9-/m0/s1
InChIKeyKNLOBCNLJRSGRF-IUCAKERBSA-N
MW224.23 g/mol
LogP1.61
Rot. Bonds4

About trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 167228818) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
PubChem CID167228818
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Nametrans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nccc(CF)n1
InChIInChI=1S/C11H13FN2O2/c1-2-16-11(15)9-5-8(9)10-13-4-3-7(6-12)14-10/h3-4,8-9H,2,5-6H2,1H3/t8-,9-/m0/s1
InChIKeyKNLOBCNLJRSGRF-IUCAKERBSA-N
XLogP1.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate (CID 167228818) is trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1nccc(CF)n1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is KNLOBCNLJRSGRF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-2-16-11(15)9-5-8(9)10-13-4-3-7(6-12)14-10/h3-4,8-9H,2,5-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 224.23 g/mol, XLogP of 1.61, 4 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-[4-(fluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167228818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).