heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate

C18H33NO3 — CID 91736092

IUPACheptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C18H33NO3/c1-4-5-6-7-8-13-22-18(21)16-9-11-19(12-10-16)17(20)14-15(2)3/h15-16H,4-14H2,1-3H3
InChIKeyMBYAKLHPYOQAGV-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.78
Rot. Bonds9

About heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate

heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91736092) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91736092
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameheptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C18H33NO3/c1-4-5-6-7-8-13-22-18(21)16-9-11-19(12-10-16)17(20)14-15(2)3/h15-16H,4-14H2,1-3H3
InChIKeyMBYAKLHPYOQAGV-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91736092) is heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is MBYAKLHPYOQAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-4-5-6-7-8-13-22-18(21)16-9-11-19(12-10-16)17(20)14-15(2)3/h15-16H,4-14H2,1-3H3.
What are the key properties of heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).