methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate

C19H19NO3 — CID 158337857

IUPACmethyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2c1CC(C(C)(O)c1ccc(C)cc1)=C2
InChIInChI=1S/C19H19NO3/c1-12-4-6-13(7-5-12)19(2,22)14-10-16-15(18(21)23-3)8-9-20-17(16)11-14/h4-9,11,22H,10H2,1-3H3
InChIKeyBRVMSXBTIIJOBR-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.02
Rot. Bonds3

About methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate

methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate (PubChem CID 158337857) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate
PubChem CID158337857
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2c1CC(C(C)(O)c1ccc(C)cc1)=C2
InChIInChI=1S/C19H19NO3/c1-12-4-6-13(7-5-12)19(2,22)14-10-16-15(18(21)23-3)8-9-20-17(16)11-14/h4-9,11,22H,10H2,1-3H3
InChIKeyBRVMSXBTIIJOBR-UHFFFAOYSA-N
XLogP3.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(hydroxymethyl)-5H-cyclopenta[b]pyridine-4-carboxylate
CID 147773353
methyl 6-(1-hydroxycyclohexyl)-5H-cyclopenta[b]pyridine-4-carboxylate
CID 147865294
methyl 6-[(3-chlorophenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate
CID 157410943
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 2-fluoro-3-methylpyridine-4-carboxylate
CID 118989256
methyl 4-methylpyridine-2-carboxylate
CID 10920693
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
The IUPAC name of methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate (CID 158337857) is methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate is COC(=O)c1ccnc2c1CC(C(C)(O)c1ccc(C)cc1)=C2.
What is the InChIKey of methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
The InChIKey is BRVMSXBTIIJOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-4-6-13(7-5-12)19(2,22)14-10-16-15(18(21)23-3)8-9-20-17(16)11-14/h4-9,11,22H,10H2,1-3H3.
What are the key properties of methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate?
methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-hydroxy-1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylate is sourced from PubChem (CID 158337857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).