tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

C16H19N3O5 — CID 102598967

IUPACtert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)[C@@](N=[N+]=[N-])(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H19N3O5/c1-15(2,3)24-14(21)16(18-19-17)8-9-6-11(22-4)12(23-5)7-10(9)13(16)20/h6-7H,8H2,1-5H3/t16-/m1/s1
InChIKeyYTSQHOARVLMLSE-MRXNPFEDSA-N
MW333.34 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 102598967) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID102598967
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nametert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)[C@@](N=[N+]=[N-])(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H19N3O5/c1-15(2,3)24-14(21)16(18-19-17)8-9-6-11(22-4)12(23-5)7-10(9)13(16)20/h6-7H,8H2,1-5H3/t16-/m1/s1
InChIKeyYTSQHOARVLMLSE-MRXNPFEDSA-N
XLogP2.83
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (CID 102598967) is tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is COc1cc2c(cc1OC)C(=O)[C@@](N=[N+]=[N-])(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is YTSQHOARVLMLSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-15(2,3)24-14(21)16(18-19-17)8-9-6-11(22-4)12(23-5)7-10(9)13(16)20/h6-7H,8H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-azido-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102598967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).