methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate

C20H22ClNO3 — CID 102203745

IUPACmethyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate
SMILESCOC(=O)C1NC(c2ccc(Cl)cc2)C2C=CC=C2C12CCOCC2
InChIInChI=1S/C20H22ClNO3/c1-24-19(23)18-20(9-11-25-12-10-20)16-4-2-3-15(16)17(22-18)13-5-7-14(21)8-6-13/h2-8,15,17-18,22H,9-12H2,1H3
InChIKeyHESQNGPFKCWBPZ-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.44
Rot. Bonds2

About methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate

methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate (PubChem CID 102203745) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate
PubChem CID102203745
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Namemethyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate
SMILESCOC(=O)C1NC(c2ccc(Cl)cc2)C2C=CC=C2C12CCOCC2
InChIInChI=1S/C20H22ClNO3/c1-24-19(23)18-20(9-11-25-12-10-20)16-4-2-3-15(16)17(22-18)13-5-7-14(21)8-6-13/h2-8,15,17-18,22H,9-12H2,1H3
InChIKeyHESQNGPFKCWBPZ-UHFFFAOYSA-N
XLogP3.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate with MolForge

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Related Compounds

methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate
CID 102203739
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250590
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 6976360
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
methyl 7-oxa-2-azaspiro[3.5]nonane-3-carboxylate;hydrochloride
CID 126791141
4-(4-chlorophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]oxane-4-carboxamide
CID 120890135
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate
CID 134947834
methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
CID 24976381
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
CID 96530360

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate (CID 102203745) is methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate is COC(=O)C1NC(c2ccc(Cl)cc2)C2C=CC=C2C12CCOCC2.
What is the InChIKey of methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate?
The InChIKey is HESQNGPFKCWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-24-19(23)18-20(9-11-25-12-10-20)16-4-2-3-15(16)17(22-18)13-5-7-14(21)8-6-13/h2-8,15,17-18,22H,9-12H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate?
methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate has a molecular weight of 359.85 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)spiro[1,2,3,7a-tetrahydrocyclopenta[c]pyridine-4,4'-oxane]-3-carboxylate is sourced from PubChem (CID 102203745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).