[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C18H22ClFN2O2S — CID 120766211

IUPAC[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(S(=O)(=O)Cc2cccc(F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21FN2O2S.ClH/c19-17-8-4-5-14(9-17)13-24(22,23)21-11-16(10-20)18(12-21)15-6-2-1-3-7-15;/h1-9,16,18H,10-13,20H2;1H/t16-,18+;/m1./s1
InChIKeyUYYXTBWXBSQMCT-CLRXKPRGSA-N
MW384.90 g/mol
LogP2.75
Rot. Bonds5

About [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120766211) has the molecular formula C18H22ClFN2O2S and a molecular weight of 384.90 g/mol. Its IUPAC name is [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120766211
Molecular FormulaC18H22ClFN2O2S
Molecular Weight384.90 g/mol
Exact Mass384.11
IUPAC Name[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(S(=O)(=O)Cc2cccc(F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21FN2O2S.ClH/c19-17-8-4-5-14(9-17)13-24(22,23)21-11-16(10-20)18(12-21)15-6-2-1-3-7-15;/h1-9,16,18H,10-13,20H2;1H/t16-,18+;/m1./s1
InChIKeyUYYXTBWXBSQMCT-CLRXKPRGSA-N
XLogP2.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766020
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766618
[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325
[(3R,4R)-1-(2,3-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766238
[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120876832

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120766211) is [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(S(=O)(=O)Cc2cccc(F)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is UYYXTBWXBSQMCT-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H21FN2O2S.ClH/c19-17-8-4-5-14(9-17)13-24(22,23)21-11-16(10-20)18(12-21)15-6-2-1-3-7-15;/h1-9,16,18H,10-13,20H2;1H/t16-,18+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120766211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).