tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate

C15H20N2O3 — CID 178053764

IUPACtert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)[C@@H](C)C(C#N)C1=C=O
InChIInChI=1S/C15H20N2O3/c1-6-11-8-17(14(19)20-15(3,4)5)10(2)12(7-16)13(11)9-18/h6,10-12H,1,8H2,2-5H3/t10-,11?,12?/m0/s1
InChIKeyMWJNMYVNFIWHIL-UNXYVOJBSA-N
MW276.34 g/mol
LogP2.33
Rot. Bonds1

About tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate

tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate (PubChem CID 178053764) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate
PubChem CID178053764
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)[C@@H](C)C(C#N)C1=C=O
InChIInChI=1S/C15H20N2O3/c1-6-11-8-17(14(19)20-15(3,4)5)10(2)12(7-16)13(11)9-18/h6,10-12H,1,8H2,2-5H3/t10-,11?,12?/m0/s1
InChIKeyMWJNMYVNFIWHIL-UNXYVOJBSA-N
XLogP2.33
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate
CID 176644891
tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 176798374
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate (CID 178053764) is tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate is C=CC1CN(C(=O)OC(C)(C)C)[C@@H](C)C(C#N)C1=C=O.
What is the InChIKey of tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate?
The InChIKey is MWJNMYVNFIWHIL-UNXYVOJBSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-6-11-8-17(14(19)20-15(3,4)5)10(2)12(7-16)13(11)9-18/h6,10-12H,1,8H2,2-5H3/t10-,11?,12?/m0/s1.
What are the key properties of tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate?
tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 178053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).