(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

C18H19NO5 — CID 100935785

IUPAC(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
SMILESCOc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@]4(C)C2=O)cc1
InChIInChI=1S/C18H19NO5/c1-17-14(15(20)21)13-7-8-18(17,24-13)10-19(16(17)22)9-11-3-5-12(23-2)6-4-11/h3-8,13-14H,9-10H2,1-2H3,(H,20,21)/t13-,14-,17-,18-/m0/s1
InChIKeyUYNOZOSFQYVNOW-USJZOSNVSA-N
MW329.35 g/mol
LogP1.45
Rot. Bonds4

About (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

(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 (PubChem CID 100935785) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100935785
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(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
SMILESCOc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@]4(C)C2=O)cc1
InChIInChI=1S/C18H19NO5/c1-17-14(15(20)21)13-7-8-18(17,24-13)10-19(16(17)22)9-11-3-5-12(23-2)6-4-11/h3-8,13-14H,9-10H2,1-2H3,(H,20,21)/t13-,14-,17-,18-/m0/s1
InChIKeyUYNOZOSFQYVNOW-USJZOSNVSA-N
XLogP1.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
(1S,2S,5R,6S,7R)-3-[(4-methoxyphenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124771031
2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxomorpholin-2-yl]propanoic acid
CID 90319948
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
CID 174241886
1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347611
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@]4(C)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is UYNOZOSFQYVNOW-USJZOSNVSA-N. The full InChI is InChI=1S/C18H19NO5/c1-17-14(15(20)21)13-7-8-18(17,24-13)10-19(16(17)22)9-11-3-5-12(23-2)6-4-11/h3-8,13-14H,9-10H2,1-2H3,(H,20,21)/t13-,14-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100935785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).