ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate

C20H20N2O3 — CID 102040068

IUPACethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
SMILESCCOC(=O)C1N=C(c2ccc(OC)cc2)C2C(c3ccccc3)N12
InChIInChI=1S/C20H20N2O3/c1-3-25-20(23)19-21-16(13-9-11-15(24-2)12-10-13)18-17(22(18)19)14-7-5-4-6-8-14/h4-12,17-19H,3H2,1-2H3
InChIKeyMUPZMXDZAGLERE-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate

ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate (PubChem CID 102040068) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
PubChem CID102040068
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
SMILESCCOC(=O)C1N=C(c2ccc(OC)cc2)C2C(c3ccccc3)N12
InChIInChI=1S/C20H20N2O3/c1-3-25-20(23)19-21-16(13-9-11-15(24-2)12-10-13)18-17(22(18)19)14-7-5-4-6-8-14/h4-12,17-19H,3H2,1-2H3
InChIKeyMUPZMXDZAGLERE-UHFFFAOYSA-N
XLogP2.81
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92838338
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 4169624
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 51653679
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
CID 101477415
ethyl 5-(4-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate (CID 102040068) is ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate is CCOC(=O)C1N=C(c2ccc(OC)cc2)C2C(c3ccccc3)N12.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate?
The InChIKey is MUPZMXDZAGLERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-25-20(23)19-21-16(13-9-11-15(24-2)12-10-13)18-17(22(18)19)14-7-5-4-6-8-14/h4-12,17-19H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate is sourced from PubChem (CID 102040068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).