(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one

C12H14FIN2O — CID 70925721

IUPAC(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)[C@H](c2ncc(I)cc2F)CC1(C)C
InChIInChI=1S/C12H14FIN2O/c1-12(2)5-8(11(17)16(12)3)10-9(13)4-7(14)6-15-10/h4,6,8H,5H2,1-3H3/t8-/m0/s1
InChIKeyIXXMPHMEELEHQP-QMMMGPOBSA-N
MW348.16 g/mol
LogP2.55
Rot. Bonds1

About (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one

(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one (PubChem CID 70925721) has the molecular formula C12H14FIN2O and a molecular weight of 348.16 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one
PubChem CID70925721
Molecular FormulaC12H14FIN2O
Molecular Weight348.16 g/mol
Exact Mass348.01
IUPAC Name(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)[C@H](c2ncc(I)cc2F)CC1(C)C
InChIInChI=1S/C12H14FIN2O/c1-12(2)5-8(11(17)16(12)3)10-9(13)4-7(14)6-15-10/h4,6,8H,5H2,1-3H3/t8-/m0/s1
InChIKeyIXXMPHMEELEHQP-QMMMGPOBSA-N
XLogP2.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one (CID 70925721) is (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one is CN1C(=O)[C@H](c2ncc(I)cc2F)CC1(C)C.
What is the InChIKey of (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is IXXMPHMEELEHQP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FIN2O/c1-12(2)5-8(11(17)16(12)3)10-9(13)4-7(14)6-15-10/h4,6,8H,5H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one?
(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 348.16 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 70925721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).