methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate

C12H12FN3O2 — CID 140820747

IUPACmethyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)c(N2CCC(F)C2)cn1
InChIInChI=1S/C12H12FN3O2/c1-14-11-5-9(12(17)18-2)10(6-15-11)16-4-3-8(13)7-16/h5-6,8H,3-4,7H2,2H3
InChIKeySJRSDONBXBNRRT-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.97
Rot. Bonds2

About methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate

methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate (PubChem CID 140820747) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate
PubChem CID140820747
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Namemethyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)c(N2CCC(F)C2)cn1
InChIInChI=1S/C12H12FN3O2/c1-14-11-5-9(12(17)18-2)10(6-15-11)16-4-3-8(13)7-16/h5-6,8H,3-4,7H2,2H3
InChIKeySJRSDONBXBNRRT-UHFFFAOYSA-N
XLogP1.97
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate?
The IUPAC name of methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate (CID 140820747) is methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate?
The canonical SMILES for methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate is [C-]#[N+]c1cc(C(=O)OC)c(N2CCC(F)C2)cn1.
What is the InChIKey of methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate?
The InChIKey is SJRSDONBXBNRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-14-11-5-9(12(17)18-2)10(6-15-11)16-4-3-8(13)7-16/h5-6,8H,3-4,7H2,2H3.
What are the key properties of methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate?
methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-fluoropyrrolidin-1-yl)-2-isocyanopyridine-4-carboxylate is sourced from PubChem (CID 140820747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).