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

C14H23NO3 — CID 53495097

IUPACtert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO3/c1-6-8-14(5)9-7-10-15(11(14)16)12(17)18-13(2,3)4/h6H,1,7-10H2,2-5H3/t14-/m1/s1
InChIKeyLOPJBDRHRRIEBU-CQSZACIVSA-N
MW253.34 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate (PubChem CID 53495097) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
PubChem CID53495097
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO3/c1-6-8-14(5)9-7-10-15(11(14)16)12(17)18-13(2,3)4/h6H,1,7-10H2,2-5H3/t14-/m1/s1
InChIKeyLOPJBDRHRRIEBU-CQSZACIVSA-N
XLogP3.13
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 ≤ 53.13
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)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate (CID 53495097) is tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate is C=CC[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is LOPJBDRHRRIEBU-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-8-14(5)9-7-10-15(11(14)16)12(17)18-13(2,3)4/h6H,1,7-10H2,2-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 53495097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).