3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid

C16H15FN2O4 — CID 67764305

IUPAC3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid
SMILESCC1(C)CCn2c(-c3ccc(F)nc3)c(C(=O)O)c(C(=O)O)c21
InChIInChI=1S/C16H15FN2O4/c1-16(2)5-6-19-12(8-3-4-9(17)18-7-8)10(14(20)21)11(13(16)19)15(22)23/h3-4,7H,5-6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNVQOSMSUHHOKJW-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.77
Rot. Bonds3

About 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid

3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid (PubChem CID 67764305) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid
PubChem CID67764305
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid
SMILESCC1(C)CCn2c(-c3ccc(F)nc3)c(C(=O)O)c(C(=O)O)c21
InChIInChI=1S/C16H15FN2O4/c1-16(2)5-6-19-12(8-3-4-9(17)18-7-8)10(14(20)21)11(13(16)19)15(22)23/h3-4,7H,5-6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNVQOSMSUHHOKJW-UHFFFAOYSA-N
XLogP2.77
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
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 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid?
The IUPAC name of 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid (CID 67764305) is 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid.
What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid?
The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid is CC1(C)CCn2c(-c3ccc(F)nc3)c(C(=O)O)c(C(=O)O)c21.
What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid?
The InChIKey is NVQOSMSUHHOKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-16(2)5-6-19-12(8-3-4-9(17)18-7-8)10(14(20)21)11(13(16)19)15(22)23/h3-4,7H,5-6H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid?
3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid has a molecular weight of 318.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid is sourced from PubChem (CID 67764305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).