(3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine

C14H23N3O2S — CID 72896373

IUPAC(3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(c2ccc(CS(C)(=O)=O)cn2)C[C@@H]1N
InChIInChI=1S/C14H23N3O2S/c1-3-4-12-8-17(9-13(12)15)14-6-5-11(7-16-14)10-20(2,18)19/h5-7,12-13H,3-4,8-10,15H2,1-2H3/t12-,13-/m0/s1
InChIKeyPSFJWCWBUTUKOP-STQMWFEESA-N
MW297.42 g/mol
LogP1.19
Rot. Bonds5

About (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine

(3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine (PubChem CID 72896373) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine
PubChem CID72896373
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name(3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(c2ccc(CS(C)(=O)=O)cn2)C[C@@H]1N
InChIInChI=1S/C14H23N3O2S/c1-3-4-12-8-17(9-13(12)15)14-6-5-11(7-16-14)10-20(2,18)19/h5-7,12-13H,3-4,8-10,15H2,1-2H3/t12-,13-/m0/s1
InChIKeyPSFJWCWBUTUKOP-STQMWFEESA-N
XLogP1.19
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine (CID 72896373) is (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine is CCC[C@H]1CN(c2ccc(CS(C)(=O)=O)cn2)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine?
The InChIKey is PSFJWCWBUTUKOP-STQMWFEESA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-4-12-8-17(9-13(12)15)14-6-5-11(7-16-14)10-20(2,18)19/h5-7,12-13H,3-4,8-10,15H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine?
(3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine has a molecular weight of 297.42 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72896373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).