ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate

C17H21NO3 — CID 102515997

IUPACethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCCO[C@H]2[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C17H21NO3/c1-2-20-17(19)14-11-7-5-9-21-16(11)13-10-6-3-4-8-12(10)18-15(13)14/h3-4,6,8,11,13-16,18H,2,5,7,9H2,1H3/t11-,13-,14+,15+,16+/m0/s1
InChIKeyUOHLHSRCHJSHFG-RBRCJPGISA-N
MW287.36 g/mol
LogP2.55
Rot. Bonds2

About ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate

ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate (PubChem CID 102515997) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate
PubChem CID102515997
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCCO[C@H]2[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C17H21NO3/c1-2-20-17(19)14-11-7-5-9-21-16(11)13-10-6-3-4-8-12(10)18-15(13)14/h3-4,6,8,11,13-16,18H,2,5,7,9H2,1H3/t11-,13-,14+,15+,16+/m0/s1
InChIKeyUOHLHSRCHJSHFG-RBRCJPGISA-N
XLogP2.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate?
The IUPAC name of ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate (CID 102515997) is ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate.
What is the SMILES notation for ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate?
The canonical SMILES for ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCCO[C@H]2[C@H]2c3ccccc3N[C@@H]12.
What is the InChIKey of ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate?
The InChIKey is UOHLHSRCHJSHFG-RBRCJPGISA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-20-17(19)14-11-7-5-9-21-16(11)13-10-6-3-4-8-12(10)18-15(13)14/h3-4,6,8,11,13-16,18H,2,5,7,9H2,1H3/t11-,13-,14+,15+,16+/m0/s1.
What are the key properties of ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate?
ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate is sourced from PubChem (CID 102515997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).