methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate

C13H17FN2O3 — CID 137450342

IUPACmethyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn([C@H]2CCN(CCF)C2)c1=O
InChIInChI=1S/C13H17FN2O3/c1-19-13(18)11-3-2-6-16(12(11)17)10-4-7-15(9-10)8-5-14/h2-3,6,10H,4-5,7-9H2,1H3/t10-/m0/s1
InChIKeySDKBOFMVLVDKLX-JTQLQIEISA-N
MW268.29 g/mol
LogP0.85
Rot. Bonds4

About methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate

methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate (PubChem CID 137450342) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate
PubChem CID137450342
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn([C@H]2CCN(CCF)C2)c1=O
InChIInChI=1S/C13H17FN2O3/c1-19-13(18)11-3-2-6-16(12(11)17)10-4-7-15(9-10)8-5-14/h2-3,6,10H,4-5,7-9H2,1H3/t10-/m0/s1
InChIKeySDKBOFMVLVDKLX-JTQLQIEISA-N
XLogP0.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate (CID 137450342) is methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn([C@H]2CCN(CCF)C2)c1=O.
What is the InChIKey of methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate?
The InChIKey is SDKBOFMVLVDKLX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-13(18)11-3-2-6-16(12(11)17)10-4-7-15(9-10)8-5-14/h2-3,6,10H,4-5,7-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate?
methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 137450342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).