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

C16H21NO5 — CID 134841332

IUPACtert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)[C@@](N)(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(19)16(17)8-9-6-11(20-4)12(21-5)7-10(9)13(16)18/h6-7H,8,17H2,1-5H3/t16-/m1/s1
InChIKeyFECOAOPFOFNPON-MRXNPFEDSA-N
MW307.35 g/mol
LogP1.48
Rot. Bonds3

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

tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 134841332) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID134841332
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nametert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)[C@@](N)(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(19)16(17)8-9-6-11(20-4)12(21-5)7-10(9)13(16)18/h6-7H,8,17H2,1-5H3/t16-/m1/s1
InChIKeyFECOAOPFOFNPON-MRXNPFEDSA-N
XLogP1.48
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (CID 134841332) is tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is COc1cc2c(cc1OC)C(=O)[C@@](N)(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is FECOAOPFOFNPON-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(19)16(17)8-9-6-11(20-4)12(21-5)7-10(9)13(16)18/h6-7H,8,17H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-amino-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 134841332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).