butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate

C18H33NO3 — CID 89027676

IUPACbutyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate
SMILESC=CCCC1CN(C(=O)OCCCC)CCC1CC(C)(C)O
InChIInChI=1S/C18H33NO3/c1-5-7-9-16-14-19(17(20)22-12-8-6-2)11-10-15(16)13-18(3,4)21/h5,15-16,21H,1,6-14H2,2-4H3
InChIKeyDTQZHMGKJNJTST-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.99
Rot. Bonds8

About butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate

butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate (PubChem CID 89027676) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate
PubChem CID89027676
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Namebutyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate
SMILESC=CCCC1CN(C(=O)OCCCC)CCC1CC(C)(C)O
InChIInChI=1S/C18H33NO3/c1-5-7-9-16-14-19(17(20)22-12-8-6-2)11-10-15(16)13-18(3,4)21/h5,15-16,21H,1,6-14H2,2-4H3
InChIKeyDTQZHMGKJNJTST-UHFFFAOYSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate?
The IUPAC name of butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate (CID 89027676) is butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate is C=CCCC1CN(C(=O)OCCCC)CCC1CC(C)(C)O.
What is the InChIKey of butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate?
The InChIKey is DTQZHMGKJNJTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-7-9-16-14-19(17(20)22-12-8-6-2)11-10-15(16)13-18(3,4)21/h5,15-16,21H,1,6-14H2,2-4H3.
What are the key properties of butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate?
butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 89027676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).