1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid

C₁₇H₂₁NO₄ — CID 122118373

About 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118373) has the molecular formula C₁₇H₂₁NO₄ and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
• PubChem CID: 122118373
• Molecular Formula: C₁₇H₂₁NO₄
• Molecular Weight: 303.36 g/mol
• Exact Mass: 303.15
• IUPAC Name: 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
• SMILES: CC1CC(C(=O)O)CN(C(=O)C2CCOc3ccccc32)C1
• InChI: InChI=1S/C17H21NO4/c1-11-8-12(17(20)21)10-18(9-11)16(19)14-6-7-22-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,20,21)
• InChIKey: DBSHIQYBDLKEMJ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.36
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?

The IUPAC name of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122118373) is 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?

The canonical SMILES for 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C2CCOc3ccccc32)C1.

What is the InChIKey of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?

The InChIKey is DBSHIQYBDLKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-8-12(17(20)21)10-18(9-11)16(19)14-6-7-22-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,20,21).

What are the key properties of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?

1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122118373 — identifiers, structure, computed properties (public domain)

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