methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate

C19H18N2O5 — CID 1330975

IUPACmethyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H18N2O5/c1-26-19(25)12-4-2-3-5-13(12)20-14(22)9-21-17(23)15-10-6-7-11(8-10)16(15)18(21)24/h2-7,10-11,15-16H,8-9H2,1H3,(H,20,22)/t10-,11+,15+,16-
InChIKeyJBOXHASCSBCRKB-NUMJRFHMSA-N
MW354.36 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate

methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate (PubChem CID 1330975) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
PubChem CID1330975
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H18N2O5/c1-26-19(25)12-4-2-3-5-13(12)20-14(22)9-21-17(23)15-10-6-7-11(8-10)16(15)18(21)24/h2-7,10-11,15-16H,8-9H2,1H3,(H,20,22)/t10-,11+,15+,16-
InChIKeyJBOXHASCSBCRKB-NUMJRFHMSA-N
XLogP1.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate 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

ethyl 2-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 125145140
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)acetamide
CID 98139003
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401
methyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 124628761
N-[2-(2-chlorophenoxy)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 55439218
N-(2,3-dichlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98583432
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 98407874
N-(3-chloro-2-fluorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98370390
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98404869
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 98423033
2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 6567252
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 3242996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate (CID 1330975) is methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate?
The InChIKey is JBOXHASCSBCRKB-NUMJRFHMSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-26-19(25)12-4-2-3-5-13(12)20-14(22)9-21-17(23)15-10-6-7-11(8-10)16(15)18(21)24/h2-7,10-11,15-16H,8-9H2,1H3,(H,20,22)/t10-,11+,15+,16-.
What are the key properties of methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate has a molecular weight of 354.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1330975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).