(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C17H19NO4 — CID 124780751

IUPAC(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C17H19NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,20,21)/t12-,13-,14-,17+/m1/s1
InChIKeyRINWWBKRWIXXRN-WBOJAVRRSA-N
MW301.34 g/mol
LogP1.32
Rot. Bonds4

About (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 124780751) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID124780751
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C17H19NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,20,21)/t12-,13-,14-,17+/m1/s1
InChIKeyRINWWBKRWIXXRN-WBOJAVRRSA-N
XLogP1.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 124780751) is (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is RINWWBKRWIXXRN-WBOJAVRRSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,20,21)/t12-,13-,14-,17+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 124780751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).