(3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one

C12H13FINO — CID 141301991

IUPAC(3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one
SMILESCc1ccc([C@@H]2CC(CI)NC2=O)cc1F
InChIInChI=1S/C12H13FINO/c1-7-2-3-8(4-11(7)13)10-5-9(6-14)15-12(10)16/h2-4,9-10H,5-6H2,1H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyUXZQXZNSSKJWIU-AXDSSHIGSA-N
MW333.14 g/mol
LogP2.54
Rot. Bonds2

About (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one

(3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one (PubChem CID 141301991) has the molecular formula C12H13FINO and a molecular weight of 333.14 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one
PubChem CID141301991
Molecular FormulaC12H13FINO
Molecular Weight333.14 g/mol
Exact Mass333.00
IUPAC Name(3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one
SMILESCc1ccc([C@@H]2CC(CI)NC2=O)cc1F
InChIInChI=1S/C12H13FINO/c1-7-2-3-8(4-11(7)13)10-5-9(6-14)15-12(10)16/h2-4,9-10H,5-6H2,1H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyUXZQXZNSSKJWIU-AXDSSHIGSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one (CID 141301991) is (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one is Cc1ccc([C@@H]2CC(CI)NC2=O)cc1F.
What is the InChIKey of (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one?
The InChIKey is UXZQXZNSSKJWIU-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H13FINO/c1-7-2-3-8(4-11(7)13)10-5-9(6-14)15-12(10)16/h2-4,9-10H,5-6H2,1H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one?
(3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one has a molecular weight of 333.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-4-methylphenyl)-5-(iodomethyl)pyrrolidin-2-one is sourced from PubChem (CID 141301991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).