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

C18H19N2O4- — CID 23308668

IUPAC(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCN(C)c1ccc(CN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-19(2)12-5-3-11(4-6-12)9-20-10-18-8-7-13(24-18)14(17(22)23)15(18)16(20)21/h3-8,13-15H,9-10H2,1-2H3,(H,22,23)/p-1/t13-,14-,15+,18+/m0/s1
InChIKeyWBLRWQFVVHCCLM-OIPACUDHSA-M
MW327.36 g/mol
LogP-0.22
Rot. Bonds4

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

(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 23308668) has the molecular formula C18H19N2O4- and a molecular weight of 327.36 g/mol. Its IUPAC name is (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID23308668
Molecular FormulaC18H19N2O4-
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCN(C)c1ccc(CN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-19(2)12-5-3-11(4-6-12)9-20-10-18-8-7-13(24-18)14(17(22)23)15(18)16(20)21/h3-8,13-15H,9-10H2,1-2H3,(H,22,23)/p-1/t13-,14-,15+,18+/m0/s1
InChIKeyWBLRWQFVVHCCLM-OIPACUDHSA-M
XLogP-0.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1R,5S,6R,7R)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18554921
(1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11920322
(1R,5R,6S,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11860500
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1R,5S,6S,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 22851922
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
methyl (1R,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99986274
(1R,5S,6R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11863196
(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133121744
propan-2-yl (1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083121
propan-2-yl (1R,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350456
(1S,5R,6S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907242

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 23308668) is (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CN(C)c1ccc(CN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1.
What is the InChIKey of (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WBLRWQFVVHCCLM-OIPACUDHSA-M. The full InChI is InChI=1S/C18H20N2O4/c1-19(2)12-5-3-11(4-6-12)9-20-10-18-8-7-13(24-18)14(17(22)23)15(18)16(20)21/h3-8,13-15H,9-10H2,1-2H3,(H,22,23)/p-1/t13-,14-,15+,18+/m0/s1.
What are the key properties of (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 327.36 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 23308668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).