(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine

C9H18N2O2S — CID 176598779

IUPAC(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine
SMILESC[C@@H](N)/C=C\S(=O)(=O)[C@@H]1CCN(C)C1
InChIInChI=1S/C9H18N2O2S/c1-8(10)4-6-14(12,13)9-3-5-11(2)7-9/h4,6,8-9H,3,5,7,10H2,1-2H3/b6-4-/t8-,9-/m1/s1
InChIKeyZHPGKPPYCOTRLI-FXFQRMSGSA-N
MW218.32 g/mol
LogP-0.03
Rot. Bonds3

About (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine

(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine (PubChem CID 176598779) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine.

Molecular Properties

Compound Name(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine
PubChem CID176598779
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine
SMILESC[C@@H](N)/C=C\S(=O)(=O)[C@@H]1CCN(C)C1
InChIInChI=1S/C9H18N2O2S/c1-8(10)4-6-14(12,13)9-3-5-11(2)7-9/h4,6,8-9H,3,5,7,10H2,1-2H3/b6-4-/t8-,9-/m1/s1
InChIKeyZHPGKPPYCOTRLI-FXFQRMSGSA-N
XLogP-0.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine?
The IUPAC name of (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine (CID 176598779) is (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine.
What is the SMILES notation for (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine?
The canonical SMILES for (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine is C[C@@H](N)/C=C\S(=O)(=O)[C@@H]1CCN(C)C1.
What is the InChIKey of (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine?
The InChIKey is ZHPGKPPYCOTRLI-FXFQRMSGSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-8(10)4-6-14(12,13)9-3-5-11(2)7-9/h4,6,8-9H,3,5,7,10H2,1-2H3/b6-4-/t8-,9-/m1/s1.
What are the key properties of (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine?
(Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine has a molecular weight of 218.32 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-4-[(3R)-1-methylpyrrolidin-3-yl]sulfonylbut-3-en-2-amine is sourced from PubChem (CID 176598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).