[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate

C17H14N2O7 — CID 59284766

IUPAC[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C17H14N2O7/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)26-17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2/t10?,11?,13-,14+
InChIKeyJQPBWZAECBQIKQ-QCBYLEPLSA-N
MW358.31 g/mol
LogP1.97
Rot. Bonds4

About [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate

[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate (PubChem CID 59284766) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate
PubChem CID59284766
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C17H14N2O7/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)26-17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2/t10?,11?,13-,14+
InChIKeyJQPBWZAECBQIKQ-QCBYLEPLSA-N
XLogP1.97
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(4-nitrophenyl)propanamide
CID 54775237
[(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
4-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2895063
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
(3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7177048
[2-(4-nitrophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 6550074

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate?
The IUPAC name of [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate (CID 59284766) is [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate.
What is the SMILES notation for [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate?
The canonical SMILES for [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate is O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2C3C=CC(C3)[C@@H]2C1=O.
What is the InChIKey of [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate?
The InChIKey is JQPBWZAECBQIKQ-QCBYLEPLSA-N. The full InChI is InChI=1S/C17H14N2O7/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)26-17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2/t10?,11?,13-,14+.
What are the key properties of [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate?
[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate has a molecular weight of 358.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate is sourced from PubChem (CID 59284766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).