(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine

C14H20N2O2S — CID 120766853

IUPAC(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine
SMILESC=CCCS(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H20N2O2S/c1-2-3-9-19(17,18)16-10-13(14(15)11-16)12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11,15H2/t13-,14+/m0/s1
InChIKeyFACOZSBUSXLSLP-UONOGXRCSA-N
MW280.39 g/mol
LogP1.32
Rot. Bonds5

About (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine

(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 120766853) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID120766853
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine
SMILESC=CCCS(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H20N2O2S/c1-2-3-9-19(17,18)16-10-13(14(15)11-16)12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11,15H2/t13-,14+/m0/s1
InChIKeyFACOZSBUSXLSLP-UONOGXRCSA-N
XLogP1.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.32
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

(3S,4R)-4-phenyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120766936
(3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-amine
CID 114263407
(3S,4R)-3-amino-N-methyl-4-phenyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 120767038
(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766618
(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766867
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-3-amino-4-phenyl-N-propan-2-ylpyrrolidine-1-sulfonamide;hydrochloride
CID 120876883
(3S,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120876860

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine (CID 120766853) is (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine is C=CCCS(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is FACOZSBUSXLSLP-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-9-19(17,18)16-10-13(14(15)11-16)12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11,15H2/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 280.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120766853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).