(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane

C25H32F2N2O2 — CID 170615803

IUPAC(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)c(F)c2)N(C(=O)O)CC1.CC1(C)CC2CCN1CC2
InChIInChI=1S/C16H15F2NO2.C9H17N/c1-3-10-7-8-19(16(20)21)15(12(10)4-2)11-5-6-13(17)14(18)9-11;1-9(2)7-8-3-5-10(9)6-4-8/h3-6,9,15H,1-2,7-8H2,(H,20,21);8H,3-7H2,1-2H3/t15-;/m0./s1
InChIKeyXRCGHZGFAFEXEJ-RSAXXLAASA-N
MW430.54 g/mol
LogP5.94
Rot. Bonds3

About (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane

(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane (PubChem CID 170615803) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane
PubChem CID170615803
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)c(F)c2)N(C(=O)O)CC1.CC1(C)CC2CCN1CC2
InChIInChI=1S/C16H15F2NO2.C9H17N/c1-3-10-7-8-19(16(20)21)15(12(10)4-2)11-5-6-13(17)14(18)9-11;1-9(2)7-8-3-5-10(9)6-4-8/h3-6,9,15H,1-2,7-8H2,(H,20,21);8H,3-7H2,1-2H3/t15-;/m0./s1
InChIKeyXRCGHZGFAFEXEJ-RSAXXLAASA-N
XLogP5.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane (CID 170615803) is (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane is C=CC1=C(C=C)[C@H](c2ccc(F)c(F)c2)N(C(=O)O)CC1.CC1(C)CC2CCN1CC2.
What is the InChIKey of (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane?
The InChIKey is XRCGHZGFAFEXEJ-RSAXXLAASA-N. The full InChI is InChI=1S/C16H15F2NO2.C9H17N/c1-3-10-7-8-19(16(20)21)15(12(10)4-2)11-5-6-13(17)14(18)9-11;1-9(2)7-8-3-5-10(9)6-4-8/h3-6,9,15H,1-2,7-8H2,(H,20,21);8H,3-7H2,1-2H3/t15-;/m0./s1.
What are the key properties of (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane?
(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane has a molecular weight of 430.54 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid;2,2-dimethyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 170615803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).