(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine

C13H21N3O2S — CID 97392082

IUPAC(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cccnc1
InChIInChI=1S/C13H21N3O2S/c1-15(2)12-6-8-16(19(3,17)18)13(12)9-11-5-4-7-14-10-11/h4-5,7,10,12-13H,6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyHSZLTXIGPSNFJL-OLZOCXBDSA-N
MW283.40 g/mol
LogP0.59
Rot. Bonds4

About (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine

(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine (PubChem CID 97392082) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
PubChem CID97392082
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cccnc1
InChIInChI=1S/C13H21N3O2S/c1-15(2)12-6-8-16(19(3,17)18)13(12)9-11-5-4-7-14-10-11/h4-5,7,10,12-13H,6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyHSZLTXIGPSNFJL-OLZOCXBDSA-N
XLogP0.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 97470922
[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 97470905
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416
(2S,3S)-1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 97470516
3-[[(2S,3S)-1-cyclopropylsulfonyl-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 97470594
3-[[(2R,3R)-1-cyclopropylsulfonyl-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 124797335
N-[(2R,3R)-1-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 125259402
3-[[(2R,3R)-3-(cyclopropylmethoxy)-1-cyclopropylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 124779864
3-[[(2S,3R)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 97391882
(3aS,5S,7aS)-1-methylsulfonyl-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460641
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine (CID 97392082) is (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine is CN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cccnc1.
What is the InChIKey of (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
The InChIKey is HSZLTXIGPSNFJL-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15(2)12-6-8-16(19(3,17)18)13(12)9-11-5-4-7-14-10-11/h4-5,7,10,12-13H,6,8-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine has a molecular weight of 283.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97392082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).