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

C29H38N2O5S — CID 134359871

IUPAC6-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
SMILESCc1ccc(SOCCC2CN(C(=O)OC(C)(C)C)C3CN(C(=O)OCc4ccccc4)CCC23)cc1
InChIInChI=1S/C29H38N2O5S/c1-21-10-12-24(13-11-21)37-35-17-15-23-18-31(28(33)36-29(2,3)4)26-19-30(16-14-25(23)26)27(32)34-20-22-8-6-5-7-9-22/h5-13,23,25-26H,14-20H2,1-4H3
InChIKeyUTELNLNXSPVRFU-UHFFFAOYSA-N
MW526.70 g/mol
LogP6.30
Rot. Bonds7

About 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

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 (PubChem CID 134359871) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID134359871
Molecular FormulaC29H38N2O5S
Molecular Weight526.70 g/mol
Exact Mass526.25
IUPAC Name6-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
SMILESCc1ccc(SOCCC2CN(C(=O)OC(C)(C)C)C3CN(C(=O)OCc4ccccc4)CCC23)cc1
InChIInChI=1S/C29H38N2O5S/c1-21-10-12-24(13-11-21)37-35-17-15-23-18-31(28(33)36-29(2,3)4)26-19-30(16-14-25(23)26)27(32)34-20-22-8-6-5-7-9-22/h5-13,23,25-26H,14-20H2,1-4H3
InChIKeyUTELNLNXSPVRFU-UHFFFAOYSA-N
XLogP6.30
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
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
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(SOCCC2CN(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)sulfanyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate?
The InChIKey is UTELNLNXSPVRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-21-10-12-24(13-11-21)37-35-17-15-23-18-31(28(33)36-29(2,3)4)26-19-30(16-14-25(23)26)27(32)34-20-22-8-6-5-7-9-22/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)sulfanyloxyethyl]-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)sulfanyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate has a molecular weight of 526.70 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134359871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).