(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine

C10H11ClIN — CID 131162893

IUPAC(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine
SMILESClc1ccc([C@@H]2CCNC2)cc1I
InChIInChI=1S/C10H11ClIN/c11-9-2-1-7(5-10(9)12)8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/t8-/m1/s1
InChIKeySHLRZEDWVWRUCT-MRVPVSSYSA-N
MW307.56 g/mol
LogP3.02
Rot. Bonds1

About (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine

(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine (PubChem CID 131162893) has the molecular formula C10H11ClIN and a molecular weight of 307.56 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine
PubChem CID131162893
Molecular FormulaC10H11ClIN
Molecular Weight307.56 g/mol
Exact Mass306.96
IUPAC Name(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine
SMILESClc1ccc([C@@H]2CCNC2)cc1I
InChIInChI=1S/C10H11ClIN/c11-9-2-1-7(5-10(9)12)8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/t8-/m1/s1
InChIKeySHLRZEDWVWRUCT-MRVPVSSYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.56
LogP ≤ 53.02
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

2-iodo-4-[(3S)-pyrrolidin-3-yl]phenol
CID 130648349
3-(4-chloro-3-methylphenyl)pyrrolidine;hydrochloride
CID 169498285
(3R)-3-(4-iodo-3-methoxyphenyl)pyrrolidine
CID 130969820
(3S)-3-(4-chlorophenyl)pyrrolidine;hydrochloride
CID 71742220
3-(3-iodophenyl)pyrrolidine;hydrochloride
CID 169498448
3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
CID 117418775
(3R)-3-(2-chloro-5-fluorophenyl)pyrrolidine
CID 96760582
6-pyrrolidin-3-yl-1H-indole
CID 82602367
2-bromo-4-pyrrolidin-3-ylphenol
CID 82622109
3-(2-chloro-5-fluorophenyl)pyrrolidine
CID 82607556
3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine
CID 117485911
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine?
The IUPAC name of (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine (CID 131162893) is (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine.
What is the SMILES notation for (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine?
The canonical SMILES for (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine is Clc1ccc([C@@H]2CCNC2)cc1I.
What is the InChIKey of (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine?
The InChIKey is SHLRZEDWVWRUCT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11ClIN/c11-9-2-1-7(5-10(9)12)8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/t8-/m1/s1.
What are the key properties of (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine?
(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine has a molecular weight of 307.56 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-iodophenyl)pyrrolidine is sourced from PubChem (CID 131162893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).