propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate

C9H11FN2O2 — CID 133058783

IUPACpropan-2-yl 4-amino-2-fluoropyridine-3-carboxylate
SMILESCC(C)OC(=O)c1c(N)ccnc1F
InChIInChI=1S/C9H11FN2O2/c1-5(2)14-9(13)7-6(11)3-4-12-8(7)10/h3-5H,1-2H3,(H2,11,12)
InChIKeyCRIFDQBWHIPCCT-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.37
Rot. Bonds2

About propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate

propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate (PubChem CID 133058783) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-2-fluoropyridine-3-carboxylate
PubChem CID133058783
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Namepropan-2-yl 4-amino-2-fluoropyridine-3-carboxylate
SMILESCC(C)OC(=O)c1c(N)ccnc1F
InChIInChI=1S/C9H11FN2O2/c1-5(2)14-9(13)7-6(11)3-4-12-8(7)10/h3-5H,1-2H3,(H2,11,12)
InChIKeyCRIFDQBWHIPCCT-UHFFFAOYSA-N
XLogP1.37
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate (CID 133058783) is propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate is CC(C)OC(=O)c1c(N)ccnc1F.
What is the InChIKey of propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate?
The InChIKey is CRIFDQBWHIPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-5(2)14-9(13)7-6(11)3-4-12-8(7)10/h3-5H,1-2H3,(H2,11,12).
What are the key properties of propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate?
propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate has a molecular weight of 198.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 133058783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).