3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C21H30N2O4 — CID 15380465

IUPAC3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3
InChIKeyQWXZXAJVNZLOLY-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.94
Rot. Bonds8

About 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 15380465) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID15380465
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3
InChIKeyQWXZXAJVNZLOLY-UHFFFAOYSA-N
XLogP2.94
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 15380465) is 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is QWXZXAJVNZLOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3.
What are the key properties of 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).