ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate

C12H13NO3 — CID 91387583

IUPACethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)c2cc(N)ccc21
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-6-11(14)9-5-7(13)3-4-8(9)10/h3-5,10H,2,6,13H2,1H3/t10-/m1/s1
InChIKeyZTXYWJKFVUOMKH-SNVBAGLBSA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds2

About ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate

ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate (PubChem CID 91387583) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate
PubChem CID91387583
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)c2cc(N)ccc21
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-6-11(14)9-5-7(13)3-4-8(9)10/h3-5,10H,2,6,13H2,1H3/t10-/m1/s1
InChIKeyZTXYWJKFVUOMKH-SNVBAGLBSA-N
XLogP1.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
CID 102511368
ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 131530657
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
N,5-dimethyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82158256
ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 102165448
2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
CID 163431126
ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 122554456
ethyl 5-(diethylamino)-2,3-dihydro-1H-indene-1-carboxylate
CID 163529307
5-methoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82158652
ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
CID 174752284
ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 21191717
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate?
The IUPAC name of ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate (CID 91387583) is ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate is CCOC(=O)[C@@H]1CC(=O)c2cc(N)ccc21.
What is the InChIKey of ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate?
The InChIKey is ZTXYWJKFVUOMKH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)10-6-11(14)9-5-7(13)3-4-8(9)10/h3-5,10H,2,6,13H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate?
ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate is sourced from PubChem (CID 91387583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).