(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H18N2O6 — CID 98231864

IUPAC(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C18H18N2O6/c21-8-13(16(22)9-3-5-12(6-4-9)20(25)26)19-17(23)14-10-1-2-11(7-10)15(14)18(19)24/h1-6,10-11,13-16,21-22H,7-8H2/t10-,11-,13+,14-,15-,16+/m0/s1
InChIKeyLBCYYMHCYKZZAX-HPYGTKAVSA-N
MW358.35 g/mol
LogP0.80
Rot. Bonds5

About (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98231864) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98231864
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C18H18N2O6/c21-8-13(16(22)9-3-5-12(6-4-9)20(25)26)19-17(23)14-10-1-2-11(7-10)15(14)18(19)24/h1-6,10-11,13-16,21-22H,7-8H2/t10-,11-,13+,14-,15-,16+/m0/s1
InChIKeyLBCYYMHCYKZZAX-HPYGTKAVSA-N
XLogP0.80
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,3-bis(4-nitrophenyl)propanamide
CID 54775167
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide
CID 54775159
[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
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 124713725
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
(1R,2R,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734890
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333
(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734891
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98231864) is (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LBCYYMHCYKZZAX-HPYGTKAVSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-8-13(16(22)9-3-5-12(6-4-9)20(25)26)19-17(23)14-10-1-2-11(7-10)15(14)18(19)24/h1-6,10-11,13-16,21-22H,7-8H2/t10-,11-,13+,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 358.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98231864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).