(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine

C9H18N2O2S — CID 119972112

IUPAC(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine
SMILESC=CCCS(=O)(=O)N1CCC(CN)C1
InChIInChI=1S/C9H18N2O2S/c1-2-3-6-14(12,13)11-5-4-9(7-10)8-11/h2,9H,1,3-8,10H2
InChIKeyJXZXZBXLTPSLKK-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.17
Rot. Bonds5

About (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine

(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine (PubChem CID 119972112) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound Name(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine
PubChem CID119972112
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine
SMILESC=CCCS(=O)(=O)N1CCC(CN)C1
InChIInChI=1S/C9H18N2O2S/c1-2-3-6-14(12,13)11-5-4-9(7-10)8-11/h2,9H,1,3-8,10H2
InChIKeyJXZXZBXLTPSLKK-UHFFFAOYSA-N
XLogP0.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537087
N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211909
N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211911
1-(3-methylhex-5-en-2-yl)-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 75520129
(1-Prop-2-enylsulfonylpyrrolidin-3-yl)methanamine
CID 79673210
N-methyl-1-(1-prop-2-enylsulfonylpyrrolidin-3-yl)methanamine
CID 79673306
N-(2-pyrrolidin-3-ylethyl)prop-2-ene-1-sulfonamide
CID 79673805
N-(pyrrolidin-3-ylmethyl)prop-2-ene-1-sulfonamide
CID 80563573
(5-Methyl-1-prop-2-enylsulfonylpyrrolidin-3-yl)methanamine
CID 81929106
(3R)-1-[(2S,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 97813003
(3S)-1-[(2S,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 97813004
(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 98891683

Frequently Asked Questions

What is the IUPAC name of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine?
The IUPAC name of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine (CID 119972112) is (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine?
The canonical SMILES for (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine is C=CCCS(=O)(=O)N1CCC(CN)C1.
What is the InChIKey of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine?
The InChIKey is JXZXZBXLTPSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-3-6-14(12,13)11-5-4-9(7-10)8-11/h2,9H,1,3-8,10H2.
What are the key properties of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine?
(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine has a molecular weight of 218.32 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 119972112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).