ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate

C15H18ClNO2 — CID 92525482

IUPACethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12
InChIInChI=1S/C15H18ClNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h6-8,10-11,14,17H,2-5H2,1H3/t10-,11-,14-/m0/s1
InChIKeyXDXFRRBUKGOJKG-MJVIPROJSA-N
MW279.77 g/mol
LogP3.58
Rot. Bonds2

About ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate

ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 92525482) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID92525482
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nameethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12
InChIInChI=1S/C15H18ClNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h6-8,10-11,14,17H,2-5H2,1H3/t10-,11-,14-/m0/s1
InChIKeyXDXFRRBUKGOJKG-MJVIPROJSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Related Compounds

[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
CID 92525481
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
CID 154081190
ethyl 3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 78120546
ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
CID 174752284
ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
(3aR,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879176
ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 46942287
(3aS,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879178
(3aS,4S,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11861947
(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide
CID 129364758
ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
CID 70824239

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate (CID 92525482) is ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12.
What is the InChIKey of ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is XDXFRRBUKGOJKG-MJVIPROJSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h6-8,10-11,14,17H,2-5H2,1H3/t10-,11-,14-/m0/s1.
What are the key properties of ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 279.77 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 92525482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).