ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate

C12H13N3O3 — CID 102523607

IUPACethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H](O)[C@H](N=[N+]=[N-])C2
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)8-4-3-7-6-10(14-15-13)11(16)9(7)5-8/h3-5,10-11,16H,2,6H2,1H3/t10-,11-/m1/s1
InChIKeyMCCJXECFUBQQIM-GHMZBOCLSA-N
MW247.25 g/mol
LogP2.13
Rot. Bonds3

About ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate

ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 102523607) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID102523607
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H](O)[C@H](N=[N+]=[N-])C2
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)8-4-3-7-6-10(14-15-13)11(16)9(7)5-8/h3-5,10-11,16H,2,6H2,1H3/t10-,11-/m1/s1
InChIKeyMCCJXECFUBQQIM-GHMZBOCLSA-N
XLogP2.13
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919
ethyl 3-(ethylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66825773
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131453559
ethyl 7-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386054
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 2-(1-azidoethyl)-1-benzofuran-5-carboxylate
CID 58047600
ethyl 6-(aminomethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386072
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (CID 102523607) is ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H](O)[C@H](N=[N+]=[N-])C2.
What is the InChIKey of ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is MCCJXECFUBQQIM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)8-4-3-7-6-10(14-15-13)11(16)9(7)5-8/h3-5,10-11,16H,2,6H2,1H3/t10-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 102523607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).