tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C26H36N2O3 — CID 121482917

IUPACtert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC=CCC1(CC=C)C[C@H]2[C@H](c3ccc(C)cc3C)N(C(=O)OC(C)(C)C)CCN2C1=O
InChIInChI=1S/C26H36N2O3/c1-8-12-26(13-9-2)17-21-22(20-11-10-18(3)16-19(20)4)28(15-14-27(21)23(26)29)24(30)31-25(5,6)7/h8-11,16,21-22H,1-2,12-15,17H2,3-7H3/t21-,22-/m0/s1
InChIKeyCPQDPCAZOGVBLH-VXKWHMMOSA-N
MW424.59 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 121482917) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID121482917
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nametert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC=CCC1(CC=C)C[C@H]2[C@H](c3ccc(C)cc3C)N(C(=O)OC(C)(C)C)CCN2C1=O
InChIInChI=1S/C26H36N2O3/c1-8-12-26(13-9-2)17-21-22(20-11-10-18(3)16-19(20)4)28(15-14-27(21)23(26)29)24(30)31-25(5,6)7/h8-11,16,21-22H,1-2,12-15,17H2,3-7H3/t21-,22-/m0/s1
InChIKeyCPQDPCAZOGVBLH-VXKWHMMOSA-N
XLogP5.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

N-methyl-1-(2-methylphenyl)-N-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123218701
N-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-N-methyl-1-(2-methylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123543450
tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211811
2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
CID 82160203
10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one
CID 123165547
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715258
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046707
tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 121482917) is tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is C=CCC1(CC=C)C[C@H]2[C@H](c3ccc(C)cc3C)N(C(=O)OC(C)(C)C)CCN2C1=O.
What is the InChIKey of tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is CPQDPCAZOGVBLH-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-8-12-26(13-9-2)17-21-22(20-11-10-18(3)16-19(20)4)28(15-14-27(21)23(26)29)24(30)31-25(5,6)7/h8-11,16,21-22H,1-2,12-15,17H2,3-7H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 121482917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).