ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate

C22H29NO3 — CID 142181756

IUPACethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate
SMILESC=C.C=C/C(=C\C)CN1CCC(C(=O)OC)(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H25NO3.C2H4/c1-4-16(5-2)15-21-13-11-20(12-14-21,19(23)24-3)18(22)17-9-7-6-8-10-17;1-2/h4-10H,1,11-15H2,2-3H3;1-2H2/b16-5+;
InChIKeyQAKNEVOIGWMEGU-SYRJXDITSA-N
MW355.48 g/mol
LogP4.06
Rot. Bonds6

About ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate

ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate (PubChem CID 142181756) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate
PubChem CID142181756
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate
SMILESC=C.C=C/C(=C\C)CN1CCC(C(=O)OC)(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H25NO3.C2H4/c1-4-16(5-2)15-21-13-11-20(12-14-21,19(23)24-3)18(22)17-9-7-6-8-10-17;1-2/h4-10H,1,11-15H2,2-3H3;1-2H2/b16-5+;
InChIKeyQAKNEVOIGWMEGU-SYRJXDITSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.06
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742
1-[(E)-2-ethenylbut-2-enyl]-4-(methylaminomethyl)piperidin-4-ol
CID 145044372
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
dimethyl (4Z)-3-ethenyl-4-(1-phenylpropylidene)cyclopentane-1,1-dicarboxylate
CID 15940750
methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
CID 116922086
methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate
CID 116922165
methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
CID 170355482
methyl 4-(benzylamino)-1-propylpiperidine-4-carboxylate
CID 60992679
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate?
The IUPAC name of ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate (CID 142181756) is ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate is C=C.C=C/C(=C\C)CN1CCC(C(=O)OC)(C(=O)c2ccccc2)CC1.
What is the InChIKey of ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate?
The InChIKey is QAKNEVOIGWMEGU-SYRJXDITSA-N. The full InChI is InChI=1S/C20H25NO3.C2H4/c1-4-16(5-2)15-21-13-11-20(12-14-21,19(23)24-3)18(22)17-9-7-6-8-10-17;1-2/h4-10H,1,11-15H2,2-3H3;1-2H2/b16-5+;.
What are the key properties of ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate?
ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 4-benzoyl-1-[(E)-2-ethenylbut-2-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 142181756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).