(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride

C15H25ClN2O2S — CID 120760546

IUPAC(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
SMILESCC(C)S(=O)(=O)CCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C15H24N2O2S.ClH/c1-12(2)20(18,19)9-8-17-10-14(15(16)11-17)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,16H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyDFXCGJKNJJUBRI-LDXVYITESA-N
MW332.90 g/mol
LogP1.66
Rot. Bonds5

About (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride

(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 120760546) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
PubChem CID120760546
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Name(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
SMILESCC(C)S(=O)(=O)CCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C15H24N2O2S.ClH/c1-12(2)20(18,19)9-8-17-10-14(15(16)11-17)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,16H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyDFXCGJKNJJUBRI-LDXVYITESA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758596
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188709
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
(3S,4R)-1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188707
3-(3-amino-4-phenylpyrrolidin-1-yl)-N-methylpropanamide
CID 114263409
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
CID 120760966
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
CID 120761553

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride (CID 120760546) is (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride is CC(C)S(=O)(=O)CCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is DFXCGJKNJJUBRI-LDXVYITESA-N. The full InChI is InChI=1S/C15H24N2O2S.ClH/c1-12(2)20(18,19)9-8-17-10-14(15(16)11-17)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,16H2,1-2H3;1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120760546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).