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

C18H20ClNO2 — CID 102203739

IUPACmethyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate
SMILESCOC(=O)C1NC(c2ccc(Cl)cc2)C2C=CC=C2C1(C)C
InChIInChI=1S/C18H20ClNO2/c1-18(2)14-6-4-5-13(14)15(20-16(18)17(21)22-3)11-7-9-12(19)10-8-11/h4-10,13,15-16,20H,1-3H3
InChIKeyACMMYZIGDYIPLN-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.66
Rot. Bonds2

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

methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate (PubChem CID 102203739) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate
PubChem CID102203739
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Namemethyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate
SMILESCOC(=O)C1NC(c2ccc(Cl)cc2)C2C=CC=C2C1(C)C
InChIInChI=1S/C18H20ClNO2/c1-18(2)14-6-4-5-13(14)15(20-16(18)17(21)22-3)11-7-9-12(19)10-8-11/h4-10,13,15-16,20H,1-3H3
InChIKeyACMMYZIGDYIPLN-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate (CID 102203739) is methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate is COC(=O)C1NC(c2ccc(Cl)cc2)C2C=CC=C2C1(C)C.
What is the InChIKey of methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate?
The InChIKey is ACMMYZIGDYIPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-18(2)14-6-4-5-13(14)15(20-16(18)17(21)22-3)11-7-9-12(19)10-8-11/h4-10,13,15-16,20H,1-3H3.
What are the key properties of methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate?
methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate has a molecular weight of 317.82 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 102203739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).