hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate

C17H30N2O3 — CID 78877062

IUPAChexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C17H30N2O3/c1-2-3-4-7-14-22-16(20)15-8-12-19(13-9-15)17(21)18-10-5-6-11-18/h15H,2-14H2,1H3
InChIKeyAKUFZOOULPCKDV-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.04
Rot. Bonds6

About hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate

hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate (PubChem CID 78877062) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
PubChem CID78877062
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Namehexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C17H30N2O3/c1-2-3-4-7-14-22-16(20)15-8-12-19(13-9-15)17(21)18-10-5-6-11-18/h15H,2-14H2,1H3
InChIKeyAKUFZOOULPCKDV-UHFFFAOYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
nonyl cyclopentanecarboxylate
CID 575427
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
nonyl 1-prop-2-enoylpiperidine-4-carboxylate
CID 91738806
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate (CID 78877062) is hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C(=O)N2CCCC2)CC1.
What is the InChIKey of hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is AKUFZOOULPCKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-2-3-4-7-14-22-16(20)15-8-12-19(13-9-15)17(21)18-10-5-6-11-18/h15H,2-14H2,1H3.
What are the key properties of hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate?
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 78877062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).