methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate

C12H13NO3 — CID 97036868

IUPACmethyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CCCC2=O)nc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)8-5-6-10(13-7-8)9-3-2-4-11(9)14/h5-7,9H,2-4H2,1H3/t9-/m0/s1
InChIKeyRVIKRLPISXCFNZ-VIFPVBQESA-N
MW219.24 g/mol
LogP1.70
Rot. Bonds2

About methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate

methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate (PubChem CID 97036868) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate
PubChem CID97036868
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CCCC2=O)nc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)8-5-6-10(13-7-8)9-3-2-4-11(9)14/h5-7,9H,2-4H2,1H3/t9-/m0/s1
InChIKeyRVIKRLPISXCFNZ-VIFPVBQESA-N
XLogP1.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate (CID 97036868) is methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate is COC(=O)c1ccc([C@@H]2CCCC2=O)nc1.
What is the InChIKey of methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate?
The InChIKey is RVIKRLPISXCFNZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)8-5-6-10(13-7-8)9-3-2-4-11(9)14/h5-7,9H,2-4H2,1H3/t9-/m0/s1.
What are the key properties of methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate?
methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate is sourced from PubChem (CID 97036868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).