tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H27NO2 — CID 155935850

IUPACtert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H27NO2/c1-20(2,3)23-19(22)21-15-13-18(14-16-21)12-8-7-11-17-9-5-4-6-10-17/h4-7,9-11,13H,8,12,14-16H2,1-3H3/b11-7+
InChIKeyKGGXEDRVOAUZHD-YRNVUSSQSA-N
MW313.44 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155935850) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155935850
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H27NO2/c1-20(2,3)23-19(22)21-15-13-18(14-16-21)12-8-7-11-17-9-5-4-6-10-17/h4-7,9-11,13H,8,12,14-16H2,1-3H3/b11-7+
InChIKeyKGGXEDRVOAUZHD-YRNVUSSQSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162410769
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155935850) is tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CC/C=C/c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KGGXEDRVOAUZHD-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H27NO2/c1-20(2,3)23-19(22)21-15-13-18(14-16-21)12-8-7-11-17-9-5-4-6-10-17/h4-7,9-11,13H,8,12,14-16H2,1-3H3/b11-7+.
What are the key properties of tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155935850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).