methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate

C13H16FNO3 — CID 83129352

IUPACmethyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1ccc(F)cn1
InChIInChI=1S/C13H16FNO3/c1-8(2)13(11(16)17-4)12(3,18-13)10-6-5-9(14)7-15-10/h5-8H,1-4H3
InChIKeyDPRJWLYYSYJYTR-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.03
Rot. Bonds3

About methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate

methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate (PubChem CID 83129352) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate
PubChem CID83129352
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1ccc(F)cn1
InChIInChI=1S/C13H16FNO3/c1-8(2)13(11(16)17-4)12(3,18-13)10-6-5-9(14)7-15-10/h5-8H,1-4H3
InChIKeyDPRJWLYYSYJYTR-UHFFFAOYSA-N
XLogP2.03
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate?
The IUPAC name of methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate (CID 83129352) is methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate is COC(=O)C1(C(C)C)OC1(C)c1ccc(F)cn1.
What is the InChIKey of methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate?
The InChIKey is DPRJWLYYSYJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)13(11(16)17-4)12(3,18-13)10-6-5-9(14)7-15-10/h5-8H,1-4H3.
What are the key properties of methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate?
methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate is sourced from PubChem (CID 83129352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).