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

C10H15NO4 — CID 126652664

IUPACethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CC(O)CC1[C@@H]1O[C@H]21
InChIInChI=1S/C10H15NO4/c1-2-14-10(13)11-6-3-5(12)4-7(11)9-8(6)15-9/h5-9,12H,2-4H2,1H3/t5?,6?,7?,8-,9+
InChIKeyCHKWVSIBELZKPT-RFKBBFAZSA-N
MW213.23 g/mol
LogP0.12
Rot. Bonds1

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

ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (PubChem CID 126652664) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
PubChem CID126652664
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CC(O)CC1[C@@H]1O[C@H]21
InChIInChI=1S/C10H15NO4/c1-2-14-10(13)11-6-3-5(12)4-7(11)9-8(6)15-9/h5-9,12H,2-4H2,1H3/t5?,6?,7?,8-,9+
InChIKeyCHKWVSIBELZKPT-RFKBBFAZSA-N
XLogP0.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.12
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-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The IUPAC name of ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (CID 126652664) is ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The canonical SMILES for ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is CCOC(=O)N1C2CC(O)CC1[C@@H]1O[C@H]21.
What is the InChIKey of ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The InChIKey is CHKWVSIBELZKPT-RFKBBFAZSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-14-10(13)11-6-3-5(12)4-7(11)9-8(6)15-9/h5-9,12H,2-4H2,1H3/t5?,6?,7?,8-,9+.
What are the key properties of ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is sourced from PubChem (CID 126652664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).