methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate

C16H17FN2O2 — CID 168750316

IUPACmethyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC[C@H](C)c2ncccc2F)nc1
InChIInChI=1S/C16H17FN2O2/c1-11(15-14(17)4-3-9-18-15)5-7-13-8-6-12(10-19-13)16(20)21-2/h3-4,6,8-11H,5,7H2,1-2H3/t11-/m0/s1
InChIKeyZBPFDXVNQZUOKT-NSHDSACASA-N
MW288.32 g/mol
LogP3.14
Rot. Bonds5

About methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate

methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate (PubChem CID 168750316) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate
PubChem CID168750316
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Namemethyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC[C@H](C)c2ncccc2F)nc1
InChIInChI=1S/C16H17FN2O2/c1-11(15-14(17)4-3-9-18-15)5-7-13-8-6-12(10-19-13)16(20)21-2/h3-4,6,8-11H,5,7H2,1-2H3/t11-/m0/s1
InChIKeyZBPFDXVNQZUOKT-NSHDSACASA-N
XLogP3.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate (CID 168750316) is methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC[C@H](C)c2ncccc2F)nc1.
What is the InChIKey of methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate?
The InChIKey is ZBPFDXVNQZUOKT-NSHDSACASA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(15-14(17)4-3-9-18-15)5-7-13-8-6-12(10-19-13)16(20)21-2/h3-4,6,8-11H,5,7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate?
methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate is sourced from PubChem (CID 168750316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).