[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate

C18H25NO4S — CID 42597733

IUPAC[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](C=C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H25NO4S/c1-13(2)9-17-10-16(12-23-15(4)20)11-19(17)24(21,22)18-7-5-14(3)6-8-18/h5-9,16-17H,10-12H2,1-4H3/t16-,17+/m0/s1
InChIKeyXRLDIZMDBVPHCF-DLBZAZTESA-N
MW351.47 g/mol
LogP2.90
Rot. Bonds5

About [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate

[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate (PubChem CID 42597733) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
PubChem CID42597733
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](C=C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H25NO4S/c1-13(2)9-17-10-16(12-23-15(4)20)11-19(17)24(21,22)18-7-5-14(3)6-8-18/h5-9,16-17H,10-12H2,1-4H3/t16-,17+/m0/s1
InChIKeyXRLDIZMDBVPHCF-DLBZAZTESA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
CID 71518807
5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 630446
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 8829281
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate (CID 42597733) is [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](C=C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate?
The InChIKey is XRLDIZMDBVPHCF-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13(2)9-17-10-16(12-23-15(4)20)11-19(17)24(21,22)18-7-5-14(3)6-8-18/h5-9,16-17H,10-12H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate?
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate has a molecular weight of 351.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 42597733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).