3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid

C24H27NO3 — CID 23301333

IUPAC3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCC=C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C24H27NO3/c26-24(27)12-11-18-13-16-25(17-14-18)15-5-8-19-20-6-1-3-9-22(20)28-23-10-4-2-7-21(19)23/h1-4,6-10,18H,5,11-17H2,(H,26,27)
InChIKeyOAFUMQYXSLRBIB-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.19
Rot. Bonds6

About 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid

3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid (PubChem CID 23301333) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid
PubChem CID23301333
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCC=C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C24H27NO3/c26-24(27)12-11-18-13-16-25(17-14-18)15-5-8-19-20-6-1-3-9-22(20)28-23-10-4-2-7-21(19)23/h1-4,6-10,18H,5,11-17H2,(H,26,27)
InChIKeyOAFUMQYXSLRBIB-UHFFFAOYSA-N
XLogP5.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid
CID 23301329
5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
CID 23301330
3-[1-[3-(10H-anthracen-9-ylidene)propyl]pyrrolidin-3-yl]propanoic acid
CID 23301332
3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid
CID 54315756
4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid
CID 23301319
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19880301
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-[1-[3-(naphthalen-1-ylamino)-3-oxopropyl]piperidin-4-yl]propanoic acid
CID 146107417
3-[1-(2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62216443
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid (CID 23301333) is 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(CCC=C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid?
The InChIKey is OAFUMQYXSLRBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c26-24(27)12-11-18-13-16-25(17-14-18)15-5-8-19-20-6-1-3-9-22(20)28-23-10-4-2-7-21(19)23/h1-4,6-10,18H,5,11-17H2,(H,26,27).
What are the key properties of 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid?
3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 23301333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).