tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate

C14H23NO3 — CID 11311332

IUPACtert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO3/c1-6-7-11-9-8-10(2)15(12(11)16)13(17)18-14(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1
InChIKeyKWXORVBYPZKOEL-GHMZBOCLSA-N
MW253.34 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate

tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate (PubChem CID 11311332) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
PubChem CID11311332
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO3/c1-6-7-11-9-8-10(2)15(12(11)16)13(17)18-14(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1
InChIKeyKWXORVBYPZKOEL-GHMZBOCLSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate (CID 11311332) is tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is KWXORVBYPZKOEL-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-7-11-9-8-10(2)15(12(11)16)13(17)18-14(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 11311332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).