[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

C20H25N3O4S — CID 44570923

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)cc2)C1
InChIInChI=1S/C20H25N3O4S/c21-16-10-12-22(14-16)20(24)18-4-1-2-11-23(18)28(25,26)17-8-6-15(7-9-17)19-5-3-13-27-19/h3,5-9,13,16,18H,1-2,4,10-12,14,21H2/t16-,18+/m1/s1
InChIKeyCIUMIPFTTLTKPY-AEFFLSMTSA-N
MW403.50 g/mol
LogP2.05
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44570923) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44570923
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)cc2)C1
InChIInChI=1S/C20H25N3O4S/c21-16-10-12-22(14-16)20(24)18-4-1-2-11-23(18)28(25,26)17-8-6-15(7-9-17)19-5-3-13-27-19/h3,5-9,13,16,18H,1-2,4,10-12,14,21H2/t16-,18+/m1/s1
InChIKeyCIUMIPFTTLTKPY-AEFFLSMTSA-N
XLogP2.05
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44570923) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)cc2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is CIUMIPFTTLTKPY-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H25N3O4S/c21-16-10-12-22(14-16)20(24)18-4-1-2-11-23(18)28(25,26)17-8-6-15(7-9-17)19-5-3-13-27-19/h3,5-9,13,16,18H,1-2,4,10-12,14,21H2/t16-,18+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 403.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(furan-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).