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

C18H19NO4 — CID 101093262

IUPAC(1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC[C@@]12C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@]3(C)[C@@H]1C(=O)O)O2
InChIInChI=1S/C18H19NO4/c1-16-8-9-18(23-16)11-19(10-12-6-4-3-5-7-12)15(22)17(18,2)13(16)14(20)21/h3-9,13H,10-11H2,1-2H3,(H,20,21)/t13-,16-,17+,18-/m1/s1
InChIKeyRXWPFHCDLBJILX-NKGKWGDASA-N
MW313.35 g/mol
LogP1.83
Rot. Bonds3

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

(1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 101093262) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID101093262
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC[C@@]12C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@]3(C)[C@@H]1C(=O)O)O2
InChIInChI=1S/C18H19NO4/c1-16-8-9-18(23-16)11-19(10-12-6-4-3-5-7-12)15(22)17(18,2)13(16)14(20)21/h3-9,13H,10-11H2,1-2H3,(H,20,21)/t13-,16-,17+,18-/m1/s1
InChIKeyRXWPFHCDLBJILX-NKGKWGDASA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5R,6S,7S)-3-benzyl-8-ethoxycarbonyl-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 101093255
(1R,5R,6S,7S)-3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 100935785
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
3-benzyl-7-methyl-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 126479601
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 101093262) is (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C[C@@]12C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@]3(C)[C@@H]1C(=O)O)O2.
What is the InChIKey of (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is RXWPFHCDLBJILX-NKGKWGDASA-N. The full InChI is InChI=1S/C18H19NO4/c1-16-8-9-18(23-16)11-19(10-12-6-4-3-5-7-12)15(22)17(18,2)13(16)14(20)21/h3-9,13H,10-11H2,1-2H3,(H,20,21)/t13-,16-,17+,18-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-3-benzyl-5,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 101093262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).