[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate

C16H14N2O4 — CID 98511397

IUPAC[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H14N2O4/c19-14-12-9-6-7-10(8-9)13(12)15(20)18(14)22-16(21)17-11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2,(H,17,21)/t9-,10-,12-,13+/m0/s1
InChIKeyAPMPWZLHBSIXJQ-XRRVDJEJSA-N
MW298.30 g/mol
LogP1.96
Rot. Bonds2

About [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate

[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate (PubChem CID 98511397) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
PubChem CID98511397
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H14N2O4/c19-14-12-9-6-7-10(8-9)13(12)15(20)18(14)22-16(21)17-11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2,(H,17,21)/t9-,10-,12-,13+/m0/s1
InChIKeyAPMPWZLHBSIXJQ-XRRVDJEJSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
methyl N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]carbamate
CID 98607615
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
(1S,2R,6S,7R)-4-(anilinomethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7083827
bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
CID 20593281
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 124578412
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 98279846
(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21175885
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 88855681

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate?
The IUPAC name of [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate (CID 98511397) is [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate.
What is the SMILES notation for [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate?
The canonical SMILES for [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate is O=C(Nc1ccccc1)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate?
The InChIKey is APMPWZLHBSIXJQ-XRRVDJEJSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-14-12-9-6-7-10(8-9)13(12)15(20)18(14)22-16(21)17-11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2,(H,17,21)/t9-,10-,12-,13+/m0/s1.
What are the key properties of [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate?
[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate has a molecular weight of 298.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate is sourced from PubChem (CID 98511397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).