ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C21H20N2O4 — CID 21215696

IUPACethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])C1CC=CC21
InChIInChI=1S/C21H20N2O4/c1-2-27-21(24)17-11-6-10-15-13-8-5-9-14(13)19(22-20(15)17)16-7-3-4-12-18(16)23(25)26/h3-8,10-14,19,22H,2,9H2,1H3/t13?,14?,19-/m0/s1
InChIKeyIUCIOCQDDTVZBC-MHVYXZCWSA-N
MW364.40 g/mol
LogP4.60
Rot. Bonds4

About ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 21215696) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID21215696
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])C1CC=CC21
InChIInChI=1S/C21H20N2O4/c1-2-27-21(24)17-11-6-10-15-13-8-5-9-14(13)19(22-20(15)17)16-7-3-4-12-18(16)23(25)26/h3-8,10-14,19,22H,2,9H2,1H3/t13?,14?,19-/m0/s1
InChIKeyIUCIOCQDDTVZBC-MHVYXZCWSA-N
XLogP4.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1253582
ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1201916
ethyl (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7122801
(3aR,4S,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7108445
4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 4232777
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241578
ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 126169836
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aR,4S,9bS)-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899082

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 21215696) is ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is CCOC(=O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])C1CC=CC21.
What is the InChIKey of ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is IUCIOCQDDTVZBC-MHVYXZCWSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-27-21(24)17-11-6-10-15-13-8-5-9-14(13)19(22-20(15)17)16-7-3-4-12-18(16)23(25)26/h3-8,10-14,19,22H,2,9H2,1H3/t13?,14?,19-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 21215696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).