1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C18H23NO5 — CID 70764157

IUPAC1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(Cc2cc3c(cc2OC)OCO3)C1
InChIInChI=1S/C18H23NO5/c1-3-5-18(17(20)21)6-4-7-19(11-18)10-13-8-15-16(24-12-23-15)9-14(13)22-2/h3,8-9H,1,4-7,10-12H2,2H3,(H,20,21)
InChIKeyYYOSWCRECCJVBS-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.67
Rot. Bonds6

About 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 70764157) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID70764157
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(Cc2cc3c(cc2OC)OCO3)C1
InChIInChI=1S/C18H23NO5/c1-3-5-18(17(20)21)6-4-7-19(11-18)10-13-8-15-16(24-12-23-15)9-14(13)22-2/h3,8-9H,1,4-7,10-12H2,2H3,(H,20,21)
InChIKeyYYOSWCRECCJVBS-UHFFFAOYSA-N
XLogP2.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 70764157) is 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CCC1(C(=O)O)CCCN(Cc2cc3c(cc2OC)OCO3)C1.
What is the InChIKey of 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is YYOSWCRECCJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-5-18(17(20)21)6-4-7-19(11-18)10-13-8-15-16(24-12-23-15)9-14(13)22-2/h3,8-9H,1,4-7,10-12H2,2H3,(H,20,21).
What are the key properties of 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).