(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine

C12H20N2O3S — CID 72864288

IUPAC(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine
SMILESCc1ccc([C@H]2CN(S(C)(=O)=O)C[C@@H]2N(C)C)o1
InChIInChI=1S/C12H20N2O3S/c1-9-5-6-12(17-9)10-7-14(18(4,15)16)8-11(10)13(2)3/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyPOTDVOLSOIODQM-QWRGUYRKSA-N
MW272.37 g/mol
LogP0.88
Rot. Bonds3

About (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine

(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine (PubChem CID 72864288) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine
PubChem CID72864288
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine
SMILESCc1ccc([C@H]2CN(S(C)(=O)=O)C[C@@H]2N(C)C)o1
InChIInChI=1S/C12H20N2O3S/c1-9-5-6-12(17-9)10-7-14(18(4,15)16)8-11(10)13(2)3/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyPOTDVOLSOIODQM-QWRGUYRKSA-N
XLogP0.88
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine (CID 72864288) is (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine is Cc1ccc([C@H]2CN(S(C)(=O)=O)C[C@@H]2N(C)C)o1.
What is the InChIKey of (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine?
The InChIKey is POTDVOLSOIODQM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9-5-6-12(17-9)10-7-14(18(4,15)16)8-11(10)13(2)3/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine?
(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine has a molecular weight of 272.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidin-3-amine is sourced from PubChem (CID 72864288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).