methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate

C27H28N2O7 — CID 24981403

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C27H28N2O7/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)10-5-11-29(27)23(21)16-6-8-17(19(13-16)33-2)15-7-9-18-20(12-15)36-14-35-18/h6-9,12-13,21-23H,4-5,10-11,14H2,1-3H3/t21-,22-,23+,27-/m0/s1
InChIKeyIISGOVPHVZRYLO-TZKYFUQOSA-N
MW492.53 g/mol
LogP2.77
Rot. Bonds5

About methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate

methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate (PubChem CID 24981403) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
PubChem CID24981403
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C27H28N2O7/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)10-5-11-29(27)23(21)16-6-8-17(19(13-16)33-2)15-7-9-18-20(12-15)36-14-35-18/h6-9,12-13,21-23H,4-5,10-11,14H2,1-3H3/t21-,22-,23+,27-/m0/s1
InChIKeyIISGOVPHVZRYLO-TZKYFUQOSA-N
XLogP2.77
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate with MolForge

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Related Compounds

methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24982712
methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
CID 24982221
methyl (3aS,4S,9aS,9bR)-4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 53312869
methyl (3aR,4S,8aS,8bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981470
methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 53312863
methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981474
methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 53312835
methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981469
methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 42601052
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892547
methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
CID 24981467
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892439

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
The IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate (CID 24981403) is methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate.
What is the SMILES notation for methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
The canonical SMILES for methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate is CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
The InChIKey is IISGOVPHVZRYLO-TZKYFUQOSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)10-5-11-29(27)23(21)16-6-8-17(19(13-16)33-2)15-7-9-18-20(12-15)36-14-35-18/h6-9,12-13,21-23H,4-5,10-11,14H2,1-3H3/t21-,22-,23+,27-/m0/s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate is sourced from PubChem (CID 24981403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).