(3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide

C12H22N2O3S — CID 124849877

IUPAC(3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCC(C)=CCCNC(=O)N1CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C12H22N2O3S/c1-10(2)5-4-7-13-12(15)14-8-6-11(9-14)18(3,16)17/h5,11H,4,6-9H2,1-3H3,(H,13,15)/t11-/m0/s1
InChIKeyPOXPGIPEYOGSRR-NSHDSACASA-N
MW274.39 g/mol
LogP1.17
Rot. Bonds4

About (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide

(3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide (PubChem CID 124849877) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide
PubChem CID124849877
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCC(C)=CCCNC(=O)N1CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C12H22N2O3S/c1-10(2)5-4-7-13-12(15)14-8-6-11(9-14)18(3,16)17/h5,11H,4,6-9H2,1-3H3,(H,13,15)/t11-/m0/s1
InChIKeyPOXPGIPEYOGSRR-NSHDSACASA-N
XLogP1.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide
CID 90584740
(3S)-N-[3-(3-fluorophenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124851079
ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate
CID 124852336
(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124841676
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553
(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
3-methyl-N-(3-methylsulfonylpropyl)piperidine-1-carboxamide
CID 113234945
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
CID 90586991
N-(2-ethoxyphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 90584758
[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
[(3R)-3-methylsulfonylpyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 97414872

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide (CID 124849877) is (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide is CC(C)=CCCNC(=O)N1CC[C@H](S(C)(=O)=O)C1.
What is the InChIKey of (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The InChIKey is POXPGIPEYOGSRR-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10(2)5-4-7-13-12(15)14-8-6-11(9-14)18(3,16)17/h5,11H,4,6-9H2,1-3H3,(H,13,15)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
(3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methylpent-3-enyl)-3-methylsulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 124849877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).