ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate

C23H33NO10S2 — CID 72650371

IUPACethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(N(Cc2ccccc2)C(=O)OC(C)(C)C)C(OS(C)(=O)=O)C(OS(C)(=O)=O)C1
InChIInChI=1S/C23H33NO10S2/c1-7-31-21(25)17-13-18(20(34-36(6,29)30)19(14-17)33-35(5,27)28)24(22(26)32-23(2,3)4)15-16-11-9-8-10-12-16/h8-13,18-20H,7,14-15H2,1-6H3
InChIKeyZRMIQFYSEYAYOR-UHFFFAOYSA-N
MW547.65 g/mol
LogP2.38
Rot. Bonds9

About ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate

ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 72650371) has the molecular formula C23H33NO10S2 and a molecular weight of 547.65 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID72650371
Molecular FormulaC23H33NO10S2
Molecular Weight547.65 g/mol
Exact Mass547.15
IUPAC Nameethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(N(Cc2ccccc2)C(=O)OC(C)(C)C)C(OS(C)(=O)=O)C(OS(C)(=O)=O)C1
InChIInChI=1S/C23H33NO10S2/c1-7-31-21(25)17-13-18(20(34-36(6,29)30)19(14-17)33-35(5,27)28)24(22(26)32-23(2,3)4)15-16-11-9-8-10-12-16/h8-13,18-20H,7,14-15H2,1-6H3
InChIKeyZRMIQFYSEYAYOR-UHFFFAOYSA-N
XLogP2.38
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate (CID 72650371) is ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=CC(N(Cc2ccccc2)C(=O)OC(C)(C)C)C(OS(C)(=O)=O)C(OS(C)(=O)=O)C1.
What is the InChIKey of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is ZRMIQFYSEYAYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO10S2/c1-7-31-21(25)17-13-18(20(34-36(6,29)30)19(14-17)33-35(5,27)28)24(22(26)32-23(2,3)4)15-16-11-9-8-10-12-16/h8-13,18-20H,7,14-15H2,1-6H3.
What are the key properties of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 547.65 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 72650371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).