2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid

C15H21NO5 — CID 86714970

IUPAC2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C15H21NO5/c17-13(18)9-11-5-2-1-3-7-14(19)21-10-12-6-4-8-16(12)15(11)20/h1-2,11-12H,3-10H2,(H,17,18)/b2-1+/t11-,12-/m0/s1
InChIKeyYIVNEMVPKADVAL-NLMOASMRSA-N
MW295.34 g/mol
LogP1.35
Rot. Bonds2

About 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid

2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid (PubChem CID 86714970) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid
PubChem CID86714970
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C15H21NO5/c17-13(18)9-11-5-2-1-3-7-14(19)21-10-12-6-4-8-16(12)15(11)20/h1-2,11-12H,3-10H2,(H,17,18)/b2-1+/t11-,12-/m0/s1
InChIKeyYIVNEMVPKADVAL-NLMOASMRSA-N
XLogP1.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid (CID 86714970) is 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid is O=C(O)C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O.
What is the InChIKey of 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
The InChIKey is YIVNEMVPKADVAL-NLMOASMRSA-N. The full InChI is InChI=1S/C15H21NO5/c17-13(18)9-11-5-2-1-3-7-14(19)21-10-12-6-4-8-16(12)15(11)20/h1-2,11-12H,3-10H2,(H,17,18)/b2-1+/t11-,12-/m0/s1.
What are the key properties of 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid is sourced from PubChem (CID 86714970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).