methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H17NO4 — CID 124776006

IUPACmethyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C20H17NO4/c1-24-19(23)16-15-9-10-20(25-15)11-21(18(22)17(16)20)14-8-4-6-12-5-2-3-7-13(12)14/h2-10,15-17H,11H2,1H3/t15-,16-,17+,20+/m1/s1
InChIKeyVYDNZHOTMXWAQJ-WWNBULGVSA-N
MW335.36 g/mol
LogP2.30
Rot. Bonds2

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

methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124776006) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124776006
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Namemethyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C20H17NO4/c1-24-19(23)16-15-9-10-20(25-15)11-21(18(22)17(16)20)14-8-4-6-12-5-2-3-7-13(12)14/h2-10,15-17H,11H2,1H3/t15-,16-,17+,20+/m1/s1
InChIKeyVYDNZHOTMXWAQJ-WWNBULGVSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

propyl (1S,5R,7S)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808851
methyl (1R,5S,6R,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 941354
methyl (1S,5R,6S,7R)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870095
ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124722509
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713115
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
(1R,5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18389377
methyl (1S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376
methyl (1S,5S,6S,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306219
methyl (1R,5S,6R,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350413
methyl (1S,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870098

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124776006) is methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is VYDNZHOTMXWAQJ-WWNBULGVSA-N. The full InChI is InChI=1S/C20H17NO4/c1-24-19(23)16-15-9-10-20(25-15)11-21(18(22)17(16)20)14-8-4-6-12-5-2-3-7-13(12)14/h2-10,15-17H,11H2,1H3/t15-,16-,17+,20+/m1/s1.
What are the key properties of methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124776006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).