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

C23H22ClNO2 — CID 101250590

IUPACethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-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]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO2/c1-2-27-23(26)22-20(15-11-13-17(24)14-12-15)18-9-6-10-19(18)21(25-22)16-7-4-3-5-8-16/h3-14,19-22,25H,2H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyXVSUSGODOINSCC-CZYKHXBRSA-N
MW379.89 g/mol
LogP4.81
Rot. Bonds4

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

ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 101250590) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID101250590
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Nameethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-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]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO2/c1-2-27-23(26)22-20(15-11-13-17(24)14-12-15)18-9-6-10-19(18)21(25-22)16-7-4-3-5-8-16/h3-14,19-22,25H,2H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyXVSUSGODOINSCC-CZYKHXBRSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250588
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
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
CID 14923396
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate
CID 102203739

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate (CID 101250590) is ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-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]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is XVSUSGODOINSCC-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-2-27-23(26)22-20(15-11-13-17(24)14-12-15)18-9-6-10-19(18)21(25-22)16-7-4-3-5-8-16/h3-14,19-22,25H,2H2,1H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate?
ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 4.81, 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)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 101250590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).