1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid

C20H27N3O2 — CID 70066252

IUPAC1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid
SMILESC=CC(C(c1cccn1C)c1cccn1C)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H27N3O2/c1-4-16(23-13-5-8-15(14-23)20(24)25)19(17-9-6-11-21(17)2)18-10-7-12-22(18)3/h4,6-7,9-12,15-16,19H,1,5,8,13-14H2,2-3H3,(H,24,25)
InChIKeyRUPFRVLWDPDKIW-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.85
Rot. Bonds6

About 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid

1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid (PubChem CID 70066252) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid
PubChem CID70066252
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid
SMILESC=CC(C(c1cccn1C)c1cccn1C)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H27N3O2/c1-4-16(23-13-5-8-15(14-23)20(24)25)19(17-9-6-11-21(17)2)18-10-7-12-22(18)3/h4,6-7,9-12,15-16,19H,1,5,8,13-14H2,2-3H3,(H,24,25)
InChIKeyRUPFRVLWDPDKIW-UHFFFAOYSA-N
XLogP2.85
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.85
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 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid (CID 70066252) is 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid is C=CC(C(c1cccn1C)c1cccn1C)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid?
The InChIKey is RUPFRVLWDPDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-16(23-13-5-8-15(14-23)20(24)25)19(17-9-6-11-21(17)2)18-10-7-12-22(18)3/h4,6-7,9-12,15-16,19H,1,5,8,13-14H2,2-3H3,(H,24,25).
What are the key properties of 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid?
1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid has a molecular weight of 341.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(1-methylpyrrol-2-yl)but-3-en-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70066252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).