dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate

C35H30N2O6 — CID 11296099

IUPACdimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@]2(C(=O)OC)[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)N2c1ccccc1
InChIInChI=1S/C35H30N2O6/c1-42-33(38)28-22-29(23-12-6-3-7-13-23)35(34(39)43-2)31(28)30(24-14-8-4-9-15-24)32(36(35)26-16-10-5-11-17-26)25-18-20-27(21-19-25)37(40)41/h3-22,29-32H,1-2H3/t29-,30-,31-,32-,35-/m1/s1
InChIKeyHWCVQYYHGJOZLT-PVEIOGNQSA-N
MW574.63 g/mol
LogP6.36
Rot. Bonds7

About dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate

dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate (PubChem CID 11296099) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate
PubChem CID11296099
Molecular FormulaC35H30N2O6
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC Namedimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@]2(C(=O)OC)[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)N2c1ccccc1
InChIInChI=1S/C35H30N2O6/c1-42-33(38)28-22-29(23-12-6-3-7-13-23)35(34(39)43-2)31(28)30(24-14-8-4-9-15-24)32(36(35)26-16-10-5-11-17-26)25-18-20-27(21-19-25)37(40)41/h3-22,29-32H,1-2H3/t29-,30-,31-,32-,35-/m1/s1
InChIKeyHWCVQYYHGJOZLT-PVEIOGNQSA-N
XLogP6.36
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate with MolForge

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Related Compounds

methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102193044
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
CID 101159427
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
methyl 5-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 132543701
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
methyl 2-[(3S,3aR,6aS)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 1384595

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate (CID 11296099) is dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate is COC(=O)C1=C[C@H](c2ccccc2)[C@]2(C(=O)OC)[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)N2c1ccccc1.
What is the InChIKey of dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate?
The InChIKey is HWCVQYYHGJOZLT-PVEIOGNQSA-N. The full InChI is InChI=1S/C35H30N2O6/c1-42-33(38)28-22-29(23-12-6-3-7-13-23)35(34(39)43-2)31(28)30(24-14-8-4-9-15-24)32(36(35)26-16-10-5-11-17-26)25-18-20-27(21-19-25)37(40)41/h3-22,29-32H,1-2H3/t29-,30-,31-,32-,35-/m1/s1.
What are the key properties of dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate?
dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate has a molecular weight of 574.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate is sourced from PubChem (CID 11296099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).