1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide

C12H22N2O2S — CID 123742404

IUPAC1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C1CCCN1S(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O2S/c1-5-8-13-11(15)10-7-6-9-14(10)17(16)12(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,13,15)
InChIKeyPDDJTYAJKZLWJL-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.22
Rot. Bonds4

About 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide

1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 123742404) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID123742404
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C1CCCN1S(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O2S/c1-5-8-13-11(15)10-7-6-9-14(10)17(16)12(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,13,15)
InChIKeyPDDJTYAJKZLWJL-UHFFFAOYSA-N
XLogP1.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide (CID 123742404) is 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide is C=CCNC(=O)C1CCCN1S(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is PDDJTYAJKZLWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-8-13-11(15)10-7-6-9-14(10)17(16)12(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,13,15).
What are the key properties of 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide?
1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 258.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123742404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).