2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid

C19H23NO5 — CID 118867236

IUPAC2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C19H23NO5/c21-17(22)12-15-10-4-1-2-7-11-18(23)25-16(13-20-19(15)24)14-8-5-3-6-9-14/h1,3-6,8-9,15-16H,2,7,10-13H2,(H,20,24)(H,21,22)/b4-1+/t15-,16-/m0/s1
InChIKeyRQXFUIYSBQWJAC-BUTKQFFLSA-N
MW345.39 g/mol
LogP2.61
Rot. Bonds3

About 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid

2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid (PubChem CID 118867236) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
PubChem CID118867236
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C19H23NO5/c21-17(22)12-15-10-4-1-2-7-11-18(23)25-16(13-20-19(15)24)14-8-5-3-6-9-14/h1,3-6,8-9,15-16H,2,7,10-13H2,(H,20,24)(H,21,22)/b4-1+/t15-,16-/m0/s1
InChIKeyRQXFUIYSBQWJAC-BUTKQFFLSA-N
XLogP2.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6609175
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
CID 86714967
N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 3690775
2-[(2S,6R)-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609598
2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 5173956
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
N-(cyclohexylmethyl)-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123742705
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608419
N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123672942
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 118882139
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608435

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid?
The IUPAC name of 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid (CID 118867236) is 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid is O=C(O)C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O.
What is the InChIKey of 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid?
The InChIKey is RQXFUIYSBQWJAC-BUTKQFFLSA-N. The full InChI is InChI=1S/C19H23NO5/c21-17(22)12-15-10-4-1-2-7-11-18(23)25-16(13-20-19(15)24)14-8-5-3-6-9-14/h1,3-6,8-9,15-16H,2,7,10-13H2,(H,20,24)(H,21,22)/b4-1+/t15-,16-/m0/s1.
What are the key properties of 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid?
2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid has a molecular weight of 345.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid is sourced from PubChem (CID 118867236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).