[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone

C15H15IN2OS — CID 120746789

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESN[C@@H]1CN(C(=O)c2csc(I)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H15IN2OS/c16-14-6-11(9-20-14)15(19)18-7-12(13(17)8-18)10-4-2-1-3-5-10/h1-6,9,12-13H,7-8,17H2/t12-,13+/m0/s1
InChIKeyKKGBHYCLBSCHCS-QWHCGFSZSA-N
MW398.27 g/mol
LogP2.92
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone (PubChem CID 120746789) has the molecular formula C15H15IN2OS and a molecular weight of 398.27 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
PubChem CID120746789
Molecular FormulaC15H15IN2OS
Molecular Weight398.27 g/mol
Exact Mass397.99
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESN[C@@H]1CN(C(=O)c2csc(I)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H15IN2OS/c16-14-6-11(9-20-14)15(19)18-7-12(13(17)8-18)10-4-2-1-3-5-10/h1-6,9,12-13H,7-8,17H2/t12-,13+/m0/s1
InChIKeyKKGBHYCLBSCHCS-QWHCGFSZSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
CID 79684884
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one
CID 120748398
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone (CID 120746789) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone is N[C@@H]1CN(C(=O)c2csc(I)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The InChIKey is KKGBHYCLBSCHCS-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H15IN2OS/c16-14-6-11(9-20-14)15(19)18-7-12(13(17)8-18)10-4-2-1-3-5-10/h1-6,9,12-13H,7-8,17H2/t12-,13+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone has a molecular weight of 398.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 120746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).