(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C17H17NO4 — CID 2053501

IUPAC(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C17H17NO4/c1-16(15(20)21)12-7-8-17(22-12)10-18(14(19)13(16)17)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)/t12-,13-,16+,17-/m0/s1
InChIKeyYNJJBKGMDPSRKI-CLROSIBMSA-N
MW299.33 g/mol
LogP1.44
Rot. Bonds3

About (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 2053501) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID2053501
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C17H17NO4/c1-16(15(20)21)12-7-8-17(22-12)10-18(14(19)13(16)17)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)/t12-,13-,16+,17-/m0/s1
InChIKeyYNJJBKGMDPSRKI-CLROSIBMSA-N
XLogP1.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 2053501) is (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C[C@@]1(C(=O)O)[C@@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is YNJJBKGMDPSRKI-CLROSIBMSA-N. The full InChI is InChI=1S/C17H17NO4/c1-16(15(20)21)12-7-8-17(22-12)10-18(14(19)13(16)17)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)/t12-,13-,16+,17-/m0/s1.
What are the key properties of (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 2053501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).