2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid

C14H19NO3 — CID 11149349

IUPAC2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid
SMILESO=C(O)C[C@H]1C=C[C@H]2CCCCN3C(=O)C[C@H]1[C@@H]23
InChIInChI=1S/C14H19NO3/c16-12-8-11-10(7-13(17)18)5-4-9-3-1-2-6-15(12)14(9)11/h4-5,9-11,14H,1-3,6-8H2,(H,17,18)/t9-,10-,11-,14-/m1/s1
InChIKeyPKQQOJYTKLXQKG-ZHSDAYTOSA-N
MW249.31 g/mol
LogP1.66
Rot. Bonds2

About 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid

2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid (PubChem CID 11149349) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid
PubChem CID11149349
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid
SMILESO=C(O)C[C@H]1C=C[C@H]2CCCCN3C(=O)C[C@H]1[C@@H]23
InChIInChI=1S/C14H19NO3/c16-12-8-11-10(7-13(17)18)5-4-9-3-1-2-6-15(12)14(9)11/h4-5,9-11,14H,1-3,6-8H2,(H,17,18)/t9-,10-,11-,14-/m1/s1
InChIKeyPKQQOJYTKLXQKG-ZHSDAYTOSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic 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

methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate
CID 101203274
methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate
CID 11391394
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 46779163
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid
CID 51889712
2-[8-(Cyclopent-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614786
2-[8-(2-Cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615436
2-[8-(Cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615500
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid
CID 93329824
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid
CID 98064149

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid?
The IUPAC name of 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid (CID 11149349) is 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid.
What is the SMILES notation for 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid?
The canonical SMILES for 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid is O=C(O)C[C@H]1C=C[C@H]2CCCCN3C(=O)C[C@H]1[C@@H]23.
What is the InChIKey of 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid?
The InChIKey is PKQQOJYTKLXQKG-ZHSDAYTOSA-N. The full InChI is InChI=1S/C14H19NO3/c16-12-8-11-10(7-13(17)18)5-4-9-3-1-2-6-15(12)14(9)11/h4-5,9-11,14H,1-3,6-8H2,(H,17,18)/t9-,10-,11-,14-/m1/s1.
What are the key properties of 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid?
2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid is sourced from PubChem (CID 11149349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).