ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate

C26H32N2O5S — CID 138391907

IUPACethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(Cc3ccccc3)CC[C@]2(C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O5S/c1-4-33-25(30)24-23-17-27(16-21-8-6-5-7-9-21)15-14-26(23,20(3)29)18-28(24)34(31,32)22-12-10-19(2)11-13-22/h5-13,23-24H,4,14-18H2,1-3H3/t23-,24+,26+/m0/s1
InChIKeyRTPLHFAPYQQRFA-BFLUCZKCSA-N
MW484.62 g/mol
LogP3.03
Rot. Bonds7

About ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate

ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate (PubChem CID 138391907) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate
PubChem CID138391907
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Nameethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(Cc3ccccc3)CC[C@]2(C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O5S/c1-4-33-25(30)24-23-17-27(16-21-8-6-5-7-9-21)15-14-26(23,20(3)29)18-28(24)34(31,32)22-12-10-19(2)11-13-22/h5-13,23-24H,4,14-18H2,1-3H3/t23-,24+,26+/m0/s1
InChIKeyRTPLHFAPYQQRFA-BFLUCZKCSA-N
XLogP3.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 162412511
N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 165340323
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 91670674
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate (CID 138391907) is ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2CN(Cc3ccccc3)CC[C@]2(C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate?
The InChIKey is RTPLHFAPYQQRFA-BFLUCZKCSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-4-33-25(30)24-23-17-27(16-21-8-6-5-7-9-21)15-14-26(23,20(3)29)18-28(24)34(31,32)22-12-10-19(2)11-13-22/h5-13,23-24H,4,14-18H2,1-3H3/t23-,24+,26+/m0/s1.
What are the key properties of ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate?
ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 138391907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).