6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate

C29H38N2O7S — CID 118578460

IUPAC6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
SMILESCc1ccc(S(=O)(=O)OCCC2CN(C(=O)OC(C)(C)C)C3CN(C(=O)OCc4ccccc4)CCC23)cc1
InChIInChI=1S/C29H38N2O7S/c1-21-10-12-24(13-11-21)39(34,35)37-17-15-23-18-31(28(33)38-29(2,3)4)26-19-30(16-14-25(23)26)27(32)36-20-22-8-6-5-7-9-22/h5-13,23,25-26H,14-20H2,1-4H3
InChIKeyUFZPLFQXFJNDCL-UHFFFAOYSA-N
MW558.70 g/mol
LogP4.98
Rot. Bonds7

About 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate

6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate (PubChem CID 118578460) has the molecular formula C29H38N2O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
PubChem CID118578460
Molecular FormulaC29H38N2O7S
Molecular Weight558.70 g/mol
Exact Mass558.24
IUPAC Name6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
SMILESCc1ccc(S(=O)(=O)OCCC2CN(C(=O)OC(C)(C)C)C3CN(C(=O)OCc4ccccc4)CCC23)cc1
InChIInChI=1S/C29H38N2O7S/c1-21-10-12-24(13-11-21)39(34,35)37-17-15-23-18-31(28(33)38-29(2,3)4)26-19-30(16-14-25(23)26)27(32)36-20-22-8-6-5-7-9-22/h5-13,23,25-26H,14-20H2,1-4H3
InChIKeyUFZPLFQXFJNDCL-UHFFFAOYSA-N
XLogP4.98
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate with MolForge

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Related Compounds

6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfanyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
CID 134359871
6-O-benzyl 1-O-tert-butyl 3-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
CID 118578485
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate (CID 118578460) is 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate is Cc1ccc(S(=O)(=O)OCCC2CN(C(=O)OC(C)(C)C)C3CN(C(=O)OCc4ccccc4)CCC23)cc1.
What is the InChIKey of 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate?
The InChIKey is UFZPLFQXFJNDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7S/c1-21-10-12-24(13-11-21)39(34,35)37-17-15-23-18-31(28(33)38-29(2,3)4)26-19-30(16-14-25(23)26)27(32)36-20-22-8-6-5-7-9-22/h5-13,23,25-26H,14-20H2,1-4H3.
What are the key properties of 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate?
6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate has a molecular weight of 558.70 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate is sourced from PubChem (CID 118578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).