(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine

C11H14IN — CID 130664930

IUPAC(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine
SMILESCc1ccc(I)c([C@@H]2CCNC2)c1
InChIInChI=1S/C11H14IN/c1-8-2-3-11(12)10(6-8)9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyYKMIQXJRHQJMEE-SECBINFHSA-N
MW287.14 g/mol
LogP2.68
Rot. Bonds1

About (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine

(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine (PubChem CID 130664930) has the molecular formula C11H14IN and a molecular weight of 287.14 g/mol. Its IUPAC name is (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine
PubChem CID130664930
Molecular FormulaC11H14IN
Molecular Weight287.14 g/mol
Exact Mass287.02
IUPAC Name(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine
SMILESCc1ccc(I)c([C@@H]2CCNC2)c1
InChIInChI=1S/C11H14IN/c1-8-2-3-11(12)10(6-8)9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyYKMIQXJRHQJMEE-SECBINFHSA-N
XLogP2.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
CID 130706409
(3S)-3-(2,5-dimethylphenyl)piperidine
CID 92981749
5-methyl-2-pyrrolidin-3-ylbenzonitrile
CID 130002472
6-methyl-3-pyrrolidin-3-yl-1H-indole
CID 54857127
3-(3-fluoro-2,5-dimethylphenyl)pyrrolidine
CID 84772855
3-(2,4-dimethylphenyl)piperidine
CID 10535662
3-(2-iodo-5-methylphenyl)cyclopentan-1-one
CID 130045192
3-(3-chloro-2-fluoro-5-methylphenyl)pyrrolidine
CID 84680018
(3R)-3-(4-iodo-3-methoxyphenyl)pyrrolidine
CID 130969820
3-(2,5-dimethylphenyl)-4-methylpiperidine
CID 66273596
3-(5-bromo-2-methylphenyl)pyrrolidine
CID 82388123
ethane;4-methyl-2-pyrrolidin-3-ylpyridine
CID 143900241

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine?
The IUPAC name of (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine (CID 130664930) is (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine.
What is the SMILES notation for (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine?
The canonical SMILES for (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine is Cc1ccc(I)c([C@@H]2CCNC2)c1.
What is the InChIKey of (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine?
The InChIKey is YKMIQXJRHQJMEE-SECBINFHSA-N. The full InChI is InChI=1S/C11H14IN/c1-8-2-3-11(12)10(6-8)9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine?
(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine has a molecular weight of 287.14 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-iodo-5-methylphenyl)pyrrolidine is sourced from PubChem (CID 130664930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).