tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate

C21H26N2O9 — CID 132596851

IUPACtert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C21H26N2O9/c1-6-28-18(26)22-23(19(27)29-7-2)21(17(25)32-20(3,4)5)10-12-8-14-15(31-11-30-14)9-13(12)16(21)24/h8-9H,6-7,10-11H2,1-5H3,(H,22,26)/t21-/m1/s1
InChIKeyPMTYXGRMIOAGIC-OAQYLSRUSA-N
MW450.44 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate

tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate (PubChem CID 132596851) has the molecular formula C21H26N2O9 and a molecular weight of 450.44 g/mol. Its IUPAC name is tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
PubChem CID132596851
Molecular FormulaC21H26N2O9
Molecular Weight450.44 g/mol
Exact Mass450.16
IUPAC Nametert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C21H26N2O9/c1-6-28-18(26)22-23(19(27)29-7-2)21(17(25)32-20(3,4)5)10-12-8-14-15(31-11-30-14)9-13(12)16(21)24/h8-9H,6-7,10-11H2,1-5H3,(H,22,26)/t21-/m1/s1
InChIKeyPMTYXGRMIOAGIC-OAQYLSRUSA-N
XLogP2.35
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate
CID 71665162
tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate
CID 102032416
tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102297204
tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
CID 102297208
tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
CID 102598967
tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
CID 134841332
tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
CID 166446240
tert-butyl 2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
CID 177856754
tert-butyl 6-azido-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
CID 177856757
methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
CID 45101736
methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 45102454
tert-butyl N-[(2S)-2-cyano-5,6-dimethoxy-3-oxo-1H-inden-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 72164111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate (CID 132596851) is tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate is CCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc3c(cc2C1=O)OCO3.
What is the InChIKey of tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The InChIKey is PMTYXGRMIOAGIC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O9/c1-6-28-18(26)22-23(19(27)29-7-2)21(17(25)32-20(3,4)5)10-12-8-14-15(31-11-30-14)9-13(12)16(21)24/h8-9H,6-7,10-11H2,1-5H3,(H,22,26)/t21-/m1/s1.
What are the key properties of tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 132596851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).