(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C16H15F2NO2 — CID 170615804

IUPAC(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)c(F)c2)N(C(=O)O)CC1
InChIInChI=1S/C16H15F2NO2/c1-3-10-7-8-19(16(20)21)15(12(10)4-2)11-5-6-13(17)14(18)9-11/h3-6,9,15H,1-2,7-8H2,(H,20,21)/t15-/m0/s1
InChIKeyJKZMWHNJMLRVDW-HNNXBMFYSA-N
MW291.30 g/mol
LogP4.06
Rot. Bonds3

About (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 170615804) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID170615804
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)c(F)c2)N(C(=O)O)CC1
InChIInChI=1S/C16H15F2NO2/c1-3-10-7-8-19(16(20)21)15(12(10)4-2)11-5-6-13(17)14(18)9-11/h3-6,9,15H,1-2,7-8H2,(H,20,21)/t15-/m0/s1
InChIKeyJKZMWHNJMLRVDW-HNNXBMFYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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?
The IUPAC name of (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 170615804) is (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is C=CC1=C(C=C)[C@H](c2ccc(F)c(F)c2)N(C(=O)O)CC1.
What is the InChIKey of (6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is JKZMWHNJMLRVDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-3-10-7-8-19(16(20)21)15(12(10)4-2)11-5-6-13(17)14(18)9-11/h3-6,9,15H,1-2,7-8H2,(H,20,21)/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?
(6S)-6-(3,4-difluorophenyl)-4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 170615804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).