(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H17NO5 — CID 11903576

IUPAC(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)Nc1ccccc1
InChIInChI=1S/C17H17NO5/c19-13(18-10-4-2-1-3-5-10)8-22-16(20)14-9-6-11-12(7-9)23-17(21)15(11)14/h1-5,9,11-12,14-15H,6-8H2,(H,18,19)/t9-,11+,12-,14+,15+/m1/s1
InChIKeyNEQHLTQAFZUKDB-OGGHUHLFSA-N
MW315.32 g/mol
LogP1.37
Rot. Bonds4

About (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 11903576) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID11903576
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)Nc1ccccc1
InChIInChI=1S/C17H17NO5/c19-13(18-10-4-2-1-3-5-10)8-22-16(20)14-9-6-11-12(7-9)23-17(21)15(11)14/h1-5,9,11-12,14-15H,6-8H2,(H,18,19)/t9-,11+,12-,14+,15+/m1/s1
InChIKeyNEQHLTQAFZUKDB-OGGHUHLFSA-N
XLogP1.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 11903576) is (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is NEQHLTQAFZUKDB-OGGHUHLFSA-N. The full InChI is InChI=1S/C17H17NO5/c19-13(18-10-4-2-1-3-5-10)8-22-16(20)14-9-6-11-12(7-9)23-17(21)15(11)14/h1-5,9,11-12,14-15H,6-8H2,(H,18,19)/t9-,11+,12-,14+,15+/m1/s1.
What are the key properties of (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 11903576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).