1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid

C21H25NO4 — CID 19044683

IUPAC1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid
SMILESCCCCOC(=O)N1CCC(C(=O)O)(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H25NO4/c1-2-3-14-26-20(25)22-12-10-21(11-13-22,19(23)24)18-9-8-16-6-4-5-7-17(16)15-18/h4-9,15H,2-3,10-14H2,1H3,(H,23,24)
InChIKeyOTLDZYQLVZMPOL-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.19
Rot. Bonds5

About 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid

1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid (PubChem CID 19044683) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid
PubChem CID19044683
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid
SMILESCCCCOC(=O)N1CCC(C(=O)O)(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H25NO4/c1-2-3-14-26-20(25)22-12-10-21(11-13-22,19(23)24)18-9-8-16-6-4-5-7-17(16)15-18/h4-9,15H,2-3,10-14H2,1H3,(H,23,24)
InChIKeyOTLDZYQLVZMPOL-UHFFFAOYSA-N
XLogP4.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid (CID 19044683) is 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid is CCCCOC(=O)N1CCC(C(=O)O)(c2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid?
The InChIKey is OTLDZYQLVZMPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-14-26-20(25)22-12-10-21(11-13-22,19(23)24)18-9-8-16-6-4-5-7-17(16)15-18/h4-9,15H,2-3,10-14H2,1H3,(H,23,24).
What are the key properties of 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid?
1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 19044683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).