tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate

C18H27NO4 — CID 148864568

IUPACtert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate
SMILESC=C[C@@H]1CC(=O)C(C(=O)C2CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-13-10-15(20)14(16(21)12-8-6-7-9-12)11-19(13)17(22)23-18(2,3)4/h5,12-14H,1,6-11H2,2-4H3/t13-,14?/m1/s1
InChIKeyOZYWBCSFRDIEGL-KWCCSABGSA-N
MW321.42 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate

tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate (PubChem CID 148864568) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate
PubChem CID148864568
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate
SMILESC=C[C@@H]1CC(=O)C(C(=O)C2CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-13-10-15(20)14(16(21)12-8-6-7-9-12)11-19(13)17(22)23-18(2,3)4/h5,12-14H,1,6-11H2,2-4H3/t13-,14?/m1/s1
InChIKeyOZYWBCSFRDIEGL-KWCCSABGSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate
CID 11045091
7,8-Bis(prop-2-enyl)-7-azaspiro[4.5]decane-4,6-dione
CID 132503890
7-But-3-enyl-8-prop-2-enyl-7-azaspiro[4.5]decane-4,6-dione
CID 134861962
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 18718005
tert-Butyl 1-vinyl-2-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 21983959
Tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 22620187
Tert-butyl 3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89527353
Tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxo-piperidine-1-carboxylate
CID 121435499
tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxo-piperidine-1-carboxylate
CID 121443465
tert-butyl (2R)-5-(cyclopentanecarbonyl)-2-methyl-4-oxo-piperidine-1-carboxylate
CID 121443468
Tert-butyl 5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate
CID 121443469

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate (CID 148864568) is tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate is C=C[C@@H]1CC(=O)C(C(=O)C2CCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate?
The InChIKey is OZYWBCSFRDIEGL-KWCCSABGSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-13-10-15(20)14(16(21)12-8-6-7-9-12)11-19(13)17(22)23-18(2,3)4/h5,12-14H,1,6-11H2,2-4H3/t13-,14?/m1/s1.
What are the key properties of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate?
tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 148864568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).