tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate

C20H29NO4 — CID 59686353

IUPACtert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
SMILESCOCOc1cccc(/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(22)21-12-10-16(11-13-21)8-9-17-6-5-7-18(14-17)24-15-23-4/h5-9,14,16H,10-13,15H2,1-4H3/b9-8+
InChIKeyPKPFZTRJEUTLHI-CMDGGOBGSA-N
MW347.46 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate (PubChem CID 59686353) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
PubChem CID59686353
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
SMILESCOCOc1cccc(/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(22)21-12-10-16(11-13-21)8-9-17-6-5-7-18(14-17)24-15-23-4/h5-9,14,16H,10-13,15H2,1-4H3/b9-8+
InChIKeyPKPFZTRJEUTLHI-CMDGGOBGSA-N
XLogP4.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
2-methylbutan-2-yl 4-[(E)-2-(3-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 89361623
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(E)-2-(4-butan-2-ylphenyl)ethenyl]piperidine-1-carboxylate
CID 156725948
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686356
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
CID 59375299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate (CID 59686353) is tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate is COCOc1cccc(/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate?
The InChIKey is PKPFZTRJEUTLHI-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)25-19(22)21-12-10-16(11-13-21)8-9-17-6-5-7-18(14-17)24-15-23-4/h5-9,14,16H,10-13,15H2,1-4H3/b9-8+.
What are the key properties of tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59686353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).