tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

C22H30N2O9 — CID 102297208

IUPACtert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C22H30N2O9/c1-8-31-19(27)23-24(20(28)32-9-2)22(18(26)33-21(3,4)5)12-13-10-15(29-6)16(30-7)11-14(13)17(22)25/h10-11H,8-9,12H2,1-7H3,(H,23,27)/t22-/m1/s1
InChIKeySLRWOQFEDSUFSR-JOCHJYFZSA-N
MW466.49 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 102297208) has the molecular formula C22H30N2O9 and a molecular weight of 466.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID102297208
Molecular FormulaC22H30N2O9
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Nametert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C22H30N2O9/c1-8-31-19(27)23-24(20(28)32-9-2)22(18(26)33-21(3,4)5)12-13-10-15(29-6)16(30-7)11-14(13)17(22)25/h10-11H,8-9,12H2,1-7H3,(H,23,27)/t22-/m1/s1
InChIKeySLRWOQFEDSUFSR-JOCHJYFZSA-N
XLogP2.64
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (CID 102297208) is tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is CCOC(=O)NN(C(=O)OCC)[C@]1(C(=O)OC(C)(C)C)Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is SLRWOQFEDSUFSR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30N2O9/c1-8-31-19(27)23-24(20(28)32-9-2)22(18(26)33-21(3,4)5)12-13-10-15(29-6)16(30-7)11-14(13)17(22)25/h10-11H,8-9,12H2,1-7H3,(H,23,27)/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102297208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).