tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione

C35H63N3O6 — CID 165053136

IUPACtert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione
SMILESC.C.C=CC[C@@]1(C)C(=O)CCCN1C(=O)OC(C)(C)C.CCC[C@]1(C)NCCCC1=O.CCC[C@]12CC(=O)N1CCCC2=O
InChIInChI=1S/C14H23NO3.C10H15NO2.C9H17NO.2CH4/c1-6-9-14(5)11(16)8-7-10-15(14)12(17)18-13(2,3)4;1-2-5-10-7-9(13)11(10)6-3-4-8(10)12;1-3-6-9(2)8(11)5-4-7-10-9;;/h6H,1,7-10H2,2-5H3;2-7H2,1H3;10H,3-7H2,1-2H3;2*1H4/t14-;10-;9-;;/m010../s1
InChIKeyPZGPBCZOMDPPMT-UJVNKWJLSA-N
MW621.90 g/mol
LogP6.81
Rot. Bonds6

About tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione

tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione (PubChem CID 165053136) has the molecular formula C35H63N3O6 and a molecular weight of 621.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione
PubChem CID165053136
Molecular FormulaC35H63N3O6
Molecular Weight621.90 g/mol
Exact Mass621.47
IUPAC Nametert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione
SMILESC.C.C=CC[C@@]1(C)C(=O)CCCN1C(=O)OC(C)(C)C.CCC[C@]1(C)NCCCC1=O.CCC[C@]12CC(=O)N1CCCC2=O
InChIInChI=1S/C14H23NO3.C10H15NO2.C9H17NO.2CH4/c1-6-9-14(5)11(16)8-7-10-15(14)12(17)18-13(2,3)4;1-2-5-10-7-9(13)11(10)6-3-4-8(10)12;1-3-6-9(2)8(11)5-4-7-10-9;;/h6H,1,7-10H2,2-5H3;2-7H2,1H3;10H,3-7H2,1-2H3;2*1H4/t14-;10-;9-;;/m010../s1
InChIKeyPZGPBCZOMDPPMT-UJVNKWJLSA-N
XLogP6.81
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.90
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione?
The IUPAC name of tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione (CID 165053136) is tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione is C.C.C=CC[C@@]1(C)C(=O)CCCN1C(=O)OC(C)(C)C.CCC[C@]1(C)NCCCC1=O.CCC[C@]12CC(=O)N1CCCC2=O.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione?
The InChIKey is PZGPBCZOMDPPMT-UJVNKWJLSA-N. The full InChI is InChI=1S/C14H23NO3.C10H15NO2.C9H17NO.2CH4/c1-6-9-14(5)11(16)8-7-10-15(14)12(17)18-13(2,3)4;1-2-5-10-7-9(13)11(10)6-3-4-8(10)12;1-3-6-9(2)8(11)5-4-7-10-9;;/h6H,1,7-10H2,2-5H3;2-7H2,1H3;10H,3-7H2,1-2H3;2*1H4/t14-;10-;9-;;/m010../s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione?
tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione has a molecular weight of 621.90 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane;(2S)-2-methyl-2-propylpiperidin-3-one;(6R)-6-propyl-1-azabicyclo[4.2.0]octane-5,8-dione is sourced from PubChem (CID 165053136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).