ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate

C18H23NO4 — CID 126670991

IUPACethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CC(CC(O)c3ccccc3)CC1[C@@H]1O[C@H]21
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)19-13-8-11(9-14(19)17-16(13)23-17)10-15(20)12-6-4-3-5-7-12/h3-7,11,13-17,20H,2,8-10H2,1H3/t11?,13?,14?,15?,16-,17+
InChIKeyVBTPHDLWAZQFQI-UUUAEUQSSA-N
MW317.38 g/mol
LogP2.50
Rot. Bonds4

About ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate

ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (PubChem CID 126670991) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
PubChem CID126670991
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nameethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CC(CC(O)c3ccccc3)CC1[C@@H]1O[C@H]21
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)19-13-8-11(9-14(19)17-16(13)23-17)10-15(20)12-6-4-3-5-7-12/h3-7,11,13-17,20H,2,8-10H2,1H3/t11?,13?,14?,15?,16-,17+
InChIKeyVBTPHDLWAZQFQI-UUUAEUQSSA-N
XLogP2.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The IUPAC name of ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (CID 126670991) is ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The canonical SMILES for ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is CCOC(=O)N1C2CC(CC(O)c3ccccc3)CC1[C@@H]1O[C@H]21.
What is the InChIKey of ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The InChIKey is VBTPHDLWAZQFQI-UUUAEUQSSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-18(21)19-13-8-11(9-14(19)17-16(13)23-17)10-15(20)12-6-4-3-5-7-12/h3-7,11,13-17,20H,2,8-10H2,1H3/t11?,13?,14?,15?,16-,17+.
What are the key properties of ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is sourced from PubChem (CID 126670991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).