ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate

C23H23NO2 — CID 101250588

IUPACethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H]2C=CC=C2[C@H]1c1ccccc1
InChIInChI=1S/C23H23NO2/c1-2-26-23(25)22-20(16-10-5-3-6-11-16)18-14-9-15-19(18)21(24-22)17-12-7-4-8-13-17/h3-15,19-22,24H,2H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyNYZQGXJZEGTPNI-CZYKHXBRSA-N
MW345.44 g/mol
LogP4.16
Rot. Bonds4

About ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate

ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 101250588) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID101250588
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nameethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H]2C=CC=C2[C@H]1c1ccccc1
InChIInChI=1S/C23H23NO2/c1-2-26-23(25)22-20(16-10-5-3-6-11-16)18-14-9-15-19(18)21(24-22)17-12-7-4-8-13-17/h3-15,19-22,24H,2H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyNYZQGXJZEGTPNI-CZYKHXBRSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250590
ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 162539406
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553766
ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate
CID 100969299
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate (CID 101250588) is ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H]2C=CC=C2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is NYZQGXJZEGTPNI-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-26-23(25)22-20(16-10-5-3-6-11-16)18-14-9-15-19(18)21(24-22)17-12-7-4-8-13-17/h3-15,19-22,24H,2H2,1H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 101250588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).