[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine

C18H29N3O2S — CID 120766286

IUPAC[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
SMILESCC1CC(C)CN(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)C1
InChIInChI=1S/C18H29N3O2S/c1-14-8-15(2)11-20(10-14)24(22,23)21-12-17(9-19)18(13-21)16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-13,19H2,1-2H3/t14?,15?,17-,18+/m1/s1
InChIKeyOBVTVZLMCUEQGT-UQVLAFNGSA-N
MW351.52 g/mol
LogP1.88
Rot. Bonds4

About [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120766286) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120766286
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
SMILESCC1CC(C)CN(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)C1
InChIInChI=1S/C18H29N3O2S/c1-14-8-15(2)11-20(10-14)24(22,23)21-12-17(9-19)18(13-21)16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-13,19H2,1-2H3/t14?,15?,17-,18+/m1/s1
InChIKeyOBVTVZLMCUEQGT-UQVLAFNGSA-N
XLogP1.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120876832
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765982
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120876823
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine (CID 120766286) is [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine is CC1CC(C)CN(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)C1.
What is the InChIKey of [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is OBVTVZLMCUEQGT-UQVLAFNGSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-14-8-15(2)11-20(10-14)24(22,23)21-12-17(9-19)18(13-21)16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-13,19H2,1-2H3/t14?,15?,17-,18+/m1/s1.
What are the key properties of [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 351.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120766286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).