4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid

C20H29NO5 — CID 134168421

IUPAC4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(COC(=O)CCC(=O)O)CCN(C(=O)CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H29NO5/c1-20(13-26-19(25)5-4-18(23)24)6-8-21(9-7-20)17(22)12-16-11-14-2-3-15(16)10-14/h2-3,14-16H,4-13H2,1H3,(H,23,24)
InChIKeyYQSJGISIASPNAT-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.63
Rot. Bonds7

About 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid

4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 134168421) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID134168421
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(COC(=O)CCC(=O)O)CCN(C(=O)CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H29NO5/c1-20(13-26-19(25)5-4-18(23)24)6-8-21(9-7-20)17(22)12-16-11-14-2-3-15(16)10-14/h2-3,14-16H,4-13H2,1H3,(H,23,24)
InChIKeyYQSJGISIASPNAT-UHFFFAOYSA-N
XLogP2.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid (CID 134168421) is 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid is CC1(COC(=O)CCC(=O)O)CCN(C(=O)CC2CC3C=CC2C3)CC1.
What is the InChIKey of 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is YQSJGISIASPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-20(13-26-19(25)5-4-18(23)24)6-8-21(9-7-20)17(22)12-16-11-14-2-3-15(16)10-14/h2-3,14-16H,4-13H2,1H3,(H,23,24).
What are the key properties of 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 363.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134168421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).