ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate

C17H20N2O5 — CID 54038618

IUPACethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2CC(=O)c3cc([N+](=O)[O-])ccc3C[C@H]2C1
InChIInChI=1S/C17H20N2O5/c1-2-24-17(21)18-6-5-11-8-16(20)15-9-14(19(22)23)4-3-12(15)7-13(11)10-18/h3-4,9,11,13H,2,5-8,10H2,1H3/t11-,13+/m1/s1
InChIKeyLKSXDHUSJWDPPW-YPMHNXCESA-N
MW332.36 g/mol
LogP2.82
Rot. Bonds2

About ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate

ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate (PubChem CID 54038618) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate
PubChem CID54038618
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2CC(=O)c3cc([N+](=O)[O-])ccc3C[C@H]2C1
InChIInChI=1S/C17H20N2O5/c1-2-24-17(21)18-6-5-11-8-16(20)15-9-14(19(22)23)4-3-12(15)7-13(11)10-18/h3-4,9,11,13H,2,5-8,10H2,1H3/t11-,13+/m1/s1
InChIKeyLKSXDHUSJWDPPW-YPMHNXCESA-N
XLogP2.82
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
CID 54086250
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 10500896
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
CID 7611658
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate?
The IUPAC name of ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate (CID 54038618) is ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate.
What is the SMILES notation for ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate?
The canonical SMILES for ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate is CCOC(=O)N1CC[C@@H]2CC(=O)c3cc([N+](=O)[O-])ccc3C[C@H]2C1.
What is the InChIKey of ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate?
The InChIKey is LKSXDHUSJWDPPW-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20N2O5/c1-2-24-17(21)18-6-5-11-8-16(20)15-9-14(19(22)23)4-3-12(15)7-13(11)10-18/h3-4,9,11,13H,2,5-8,10H2,1H3/t11-,13+/m1/s1.
What are the key properties of ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate?
ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate is sourced from PubChem (CID 54038618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).