(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine

C18H28N2O2S — CID 129422437

IUPAC(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCc1ccccc1[C@@H]1CCCN1C[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H28N2O2S/c1-15-7-3-4-9-17(15)18-10-6-11-19(18)13-16-8-5-12-20(14-16)23(2,21)22/h3-4,7,9,16,18H,5-6,8,10-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyKQUQAUJKYOFORL-AEFFLSMTSA-N
MW336.50 g/mol
LogP2.80
Rot. Bonds4

About (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine

(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine (PubChem CID 129422437) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
PubChem CID129422437
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCc1ccccc1[C@@H]1CCCN1C[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H28N2O2S/c1-15-7-3-4-9-17(15)18-10-6-11-19(18)13-16-8-5-12-20(14-16)23(2,21)22/h3-4,7,9,16,18H,5-6,8,10-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyKQUQAUJKYOFORL-AEFFLSMTSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116620114
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 80676287
[3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926264
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]ethanone
CID 79610693
2-(2-methylphenyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazine
CID 110257699
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
2,2-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3H-indole
CID 131962697
(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 97045264
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine
CID 79610232
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The IUPAC name of (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine (CID 129422437) is (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine is Cc1ccccc1[C@@H]1CCCN1C[C@H]1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The InChIKey is KQUQAUJKYOFORL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-15-7-3-4-9-17(15)18-10-6-11-19(18)13-16-8-5-12-20(14-16)23(2,21)22/h3-4,7,9,16,18H,5-6,8,10-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine has a molecular weight of 336.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 129422437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).