diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate

C23H29NO6S — CID 134956223

IUPACdiethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C([C@@]23C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)C3)C1
InChIInChI=1S/C23H29NO6S/c1-4-29-20(25)22(21(26)30-5-2)11-10-17(12-22)23-13-18(23)14-24(15-23)31(27,28)19-8-6-16(3)7-9-19/h6-10,18H,4-5,11-15H2,1-3H3/t18-,23+/m1/s1
InChIKeyWAKUPWZVGSZLGN-JPYJTQIMSA-N
MW447.55 g/mol
LogP2.84
Rot. Bonds7

About diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 134956223) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID134956223
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Namediethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C([C@@]23C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)C3)C1
InChIInChI=1S/C23H29NO6S/c1-4-29-20(25)22(21(26)30-5-2)11-10-17(12-22)23-13-18(23)14-24(15-23)31(27,28)19-8-6-16(3)7-9-19/h6-10,18H,4-5,11-15H2,1-3H3/t18-,23+/m1/s1
InChIKeyWAKUPWZVGSZLGN-JPYJTQIMSA-N
XLogP2.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate (CID 134956223) is diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C([C@@]23C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)C3)C1.
What is the InChIKey of diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is WAKUPWZVGSZLGN-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-4-29-20(25)22(21(26)30-5-2)11-10-17(12-22)23-13-18(23)14-24(15-23)31(27,28)19-8-6-16(3)7-9-19/h6-10,18H,4-5,11-15H2,1-3H3/t18-,23+/m1/s1.
What are the key properties of diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 447.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(1R,5S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134956223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).