3-piperidin-1-ylpropyl 3-methoxybenzoate

C16H23NO3 — CID 3050427

IUPAC3-piperidin-1-ylpropyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCCN2CCCCC2)c1
InChIInChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-15)16(18)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3
InChIKeyMDEHCYRQFACAGY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.73
Rot. Bonds6

About 3-piperidin-1-ylpropyl 3-methoxybenzoate

3-piperidin-1-ylpropyl 3-methoxybenzoate (PubChem CID 3050427) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl 3-methoxybenzoate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl 3-methoxybenzoate
PubChem CID3050427
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-piperidin-1-ylpropyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCCN2CCCCC2)c1
InChIInChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-15)16(18)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3
InChIKeyMDEHCYRQFACAGY-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl 3-methoxybenzoate?
The IUPAC name of 3-piperidin-1-ylpropyl 3-methoxybenzoate (CID 3050427) is 3-piperidin-1-ylpropyl 3-methoxybenzoate.
What is the SMILES notation for 3-piperidin-1-ylpropyl 3-methoxybenzoate?
The canonical SMILES for 3-piperidin-1-ylpropyl 3-methoxybenzoate is COc1cccc(C(=O)OCCCN2CCCCC2)c1.
What is the InChIKey of 3-piperidin-1-ylpropyl 3-methoxybenzoate?
The InChIKey is MDEHCYRQFACAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-15)16(18)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3.
What are the key properties of 3-piperidin-1-ylpropyl 3-methoxybenzoate?
3-piperidin-1-ylpropyl 3-methoxybenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl 3-methoxybenzoate is sourced from PubChem (CID 3050427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).