[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride

C16H27ClN2O2S — CID 120758596

IUPAC[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)S(=O)(=O)CCN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H26N2O2S.ClH/c1-13(2)21(19,20)9-8-18-11-15(10-17)16(12-18)14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,17H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyZWTGTWVZWAAXSX-RCPFAERMSA-N
MW346.92 g/mol
LogP1.91
Rot. Bonds6

About [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120758596) has the molecular formula C16H27ClN2O2S and a molecular weight of 346.92 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120758596
Molecular FormulaC16H27ClN2O2S
Molecular Weight346.92 g/mol
Exact Mass346.15
IUPAC Name[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)S(=O)(=O)CCN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H26N2O2S.ClH/c1-13(2)21(19,20)9-8-18-11-15(10-17)16(12-18)14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,17H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyZWTGTWVZWAAXSX-RCPFAERMSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.92
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
CID 120760546
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758319
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 120760183
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-2-ol
CID 166260157
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 120759119
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
2-[[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide;hydrochloride
CID 120759143
3-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 120758501
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120760030
[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 120765764

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride (CID 120758596) is [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride is CC(C)S(=O)(=O)CCN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is ZWTGTWVZWAAXSX-RCPFAERMSA-N. The full InChI is InChI=1S/C16H26N2O2S.ClH/c1-13(2)21(19,20)9-8-18-11-15(10-17)16(12-18)14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,17H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 346.92 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120758596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).