methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate

C17H17NO3 — CID 10891344

IUPACmethyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)[C@H]2[C@@H]1C=CC(=O)N2C
InChIInChI=1S/C17H17NO3/c1-18-15(19)9-8-12-14(17(20)21-2)10-13(16(12)18)11-6-4-3-5-7-11/h3-10,12-13,16H,1-2H3/t12-,13?,16-/m1/s1
InChIKeyWLRKVUOTYBYWLQ-PTLQBWSTSA-N
MW283.33 g/mol
LogP1.90
Rot. Bonds2

About methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate

methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate (PubChem CID 10891344) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate
PubChem CID10891344
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)[C@H]2[C@@H]1C=CC(=O)N2C
InChIInChI=1S/C17H17NO3/c1-18-15(19)9-8-12-14(17(20)21-2)10-13(16(12)18)11-6-4-3-5-7-11/h3-10,12-13,16H,1-2H3/t12-,13?,16-/m1/s1
InChIKeyWLRKVUOTYBYWLQ-PTLQBWSTSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate with MolForge

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Related Compounds

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CID 6149617
CID 6149617
CID 10587251
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CID 13585037
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CID 14528625
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CID 85291589
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CID 134850145
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CID 134965807
CID 134965807

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate?
The IUPAC name of methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate (CID 10891344) is methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate.
What is the SMILES notation for methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate?
The canonical SMILES for methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate is COC(=O)C1=CC(c2ccccc2)[C@H]2[C@@H]1C=CC(=O)N2C.
What is the InChIKey of methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate?
The InChIKey is WLRKVUOTYBYWLQ-PTLQBWSTSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18-15(19)9-8-12-14(17(20)21-2)10-13(16(12)18)11-6-4-3-5-7-11/h3-10,12-13,16H,1-2H3/t12-,13?,16-/m1/s1.
What are the key properties of methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate?
methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7aS)-1-methyl-2-oxo-7-phenyl-7,7a-dihydro-4aH-cyclopenta[b]pyridine-5-carboxylate is sourced from PubChem (CID 10891344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).