(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid

C22H26N2O3 — CID 67829308

IUPAC(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1CCN(Cc2cccnc2)C1c1cccc(O)c1
InChIInChI=1S/C22H26N2O3/c25-20-9-4-8-19(14-20)22-18(7-2-1-3-10-21(26)27)11-13-24(22)16-17-6-5-12-23-15-17/h1-2,4-6,8-9,12,14-15,18,22,25H,3,7,10-11,13,16H2,(H,26,27)/b2-1-
InChIKeyZINGJCFRNLADMC-UPHRSURJSA-N
MW366.46 g/mol
LogP4.16
Rot. Bonds8

About (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid

(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 67829308) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
PubChem CID67829308
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1CCN(Cc2cccnc2)C1c1cccc(O)c1
InChIInChI=1S/C22H26N2O3/c25-20-9-4-8-19(14-20)22-18(7-2-1-3-10-21(26)27)11-13-24(22)16-17-6-5-12-23-15-17/h1-2,4-6,8-9,12,14-15,18,22,25H,3,7,10-11,13,16H2,(H,26,27)/b2-1-
InChIKeyZINGJCFRNLADMC-UPHRSURJSA-N
XLogP4.16
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid
CID 173352529
(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
CID 19092656
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820
(Z)-6-[(2S,4S,5R)-2-(furan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10088804
N-[4-hydroxy-4-methyl-2-phenyl-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 162790633
3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-carboxylic acid
CID 172854728
N-[4-hydroxy-4-methyl-2-phenyl-1-(pyridin-3-ylmethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 162934093
(Z)-7-[(1S,2R,3S,4R)-3-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 14860292
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647967
3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 125025999
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082
(Z)-6-[(2S,4S,5R)-2-(6-chloro-4-oxochromen-3-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005457

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid (CID 67829308) is (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid is O=C(O)CC/C=C\CC1CCN(Cc2cccnc2)C1c1cccc(O)c1.
What is the InChIKey of (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is ZINGJCFRNLADMC-UPHRSURJSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20-9-4-8-19(14-20)22-18(7-2-1-3-10-21(26)27)11-13-24(22)16-17-6-5-12-23-15-17/h1-2,4-6,8-9,12,14-15,18,22,25H,3,7,10-11,13,16H2,(H,26,27)/b2-1-.
What are the key properties of (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 67829308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).