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

C16H29NO3 — CID 91732553

IUPACpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-4-5-6-11-20-16(19)14-7-9-17(10-8-14)15(18)12-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyJITFTNMMCHAEJB-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.00
Rot. Bonds7

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

pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91732553) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namepentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91732553
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namepentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-4-5-6-11-20-16(19)14-7-9-17(10-8-14)15(18)12-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyJITFTNMMCHAEJB-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91732553) is pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is JITFTNMMCHAEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-5-6-11-20-16(19)14-7-9-17(10-8-14)15(18)12-13(2)3/h13-14H,4-12H2,1-3H3.
What are the key properties of pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91732553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).