tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate

C16H25NO3 — CID 118247972

IUPACtert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(C(=O)C=C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO3/c1-6-8-16(13(18)7-2)9-11-17(12-10-16)14(19)20-15(3,4)5/h6-7H,1-2,8-12H2,3-5H3
InChIKeyLPQFKJWJZFGTOW-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 118247972) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID118247972
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(C(=O)C=C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO3/c1-6-8-16(13(18)7-2)9-11-17(12-10-16)14(19)20-15(3,4)5/h6-7H,1-2,8-12H2,3-5H3
InChIKeyLPQFKJWJZFGTOW-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate (CID 118247972) is tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate is C=CCC1(C(=O)C=C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is LPQFKJWJZFGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-8-16(13(18)7-2)9-11-17(12-10-16)14(19)20-15(3,4)5/h6-7H,1-2,8-12H2,3-5H3.
What are the key properties of tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-prop-2-enoyl-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 118247972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).