tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate

C21H28N2O8 — CID 102297204

IUPACtert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C21H28N2O8/c1-7-29-18(26)22-23(19(27)30-8-2)21(17(25)31-20(3,4)5)12-13-11-14(28-6)9-10-15(13)16(21)24/h9-11H,7-8,12H2,1-6H3,(H,22,26)/t21-/m1/s1
InChIKeyRMFZRNJALRSPOY-OAQYLSRUSA-N
MW436.46 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate

tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 102297204) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID102297204
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Nametert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C21H28N2O8/c1-7-29-18(26)22-23(19(27)30-8-2)21(17(25)31-20(3,4)5)12-13-11-14(28-6)9-10-15(13)16(21)24/h9-11H,7-8,12H2,1-6H3,(H,22,26)/t21-/m1/s1
InChIKeyRMFZRNJALRSPOY-OAQYLSRUSA-N
XLogP2.63
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate (CID 102297204) is tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate is CCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc(OC)ccc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is RMFZRNJALRSPOY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-7-29-18(26)22-23(19(27)30-8-2)21(17(25)31-20(3,4)5)12-13-11-14(28-6)9-10-15(13)16(21)24/h9-11H,7-8,12H2,1-6H3,(H,22,26)/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-6-methoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102297204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).