[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate

C20H17NO5 — CID 6593763

IUPAC[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccco1
InChIInChI=1S/C20H17NO5/c22-18-16-11-3-4-12(10-11)17(16)19(23)21(18)13-5-7-14(8-6-13)26-20(24)15-2-1-9-25-15/h1-2,5-9,11-12,16-17H,3-4,10H2/t11-,12-,16-,17-/m0/s1
InChIKeyFMEXBJPEWQLOKG-SYWGBEHUSA-N
MW351.36 g/mol
LogP3.03
Rot. Bonds3

About [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate

[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate (PubChem CID 6593763) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
PubChem CID6593763
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccco1
InChIInChI=1S/C20H17NO5/c22-18-16-11-3-4-12(10-11)17(16)19(23)21(18)13-5-7-14(8-6-13)26-20(24)15-2-1-9-25-15/h1-2,5-9,11-12,16-17H,3-4,10H2/t11-,12-,16-,17-/m0/s1
InChIKeyFMEXBJPEWQLOKG-SYWGBEHUSA-N
XLogP3.03
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate 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

[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 2186179
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 4256331
[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
CID 7279861
[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 11882192
[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
CID 124719433
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] furan-2-carboxylate
CID 929919
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate
CID 6595699
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 124715368
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 6595650
(4-bromophenyl) 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98151421
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate
CID 98337585
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19645646

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate (CID 6593763) is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate is O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccco1.
What is the InChIKey of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate?
The InChIKey is FMEXBJPEWQLOKG-SYWGBEHUSA-N. The full InChI is InChI=1S/C20H17NO5/c22-18-16-11-3-4-12(10-11)17(16)19(23)21(18)13-5-7-14(8-6-13)26-20(24)15-2-1-9-25-15/h1-2,5-9,11-12,16-17H,3-4,10H2/t11-,12-,16-,17-/m0/s1.
What are the key properties of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate?
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 6593763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).