prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate

C13H22N2O3S — CID 67262402

IUPACprop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC[C@H]1C=NS(=O)C(C)(C)C
InChIInChI=1S/C13H22N2O3S/c1-10(2)18-12(16)15-8-6-7-11(15)9-14-19(17)13(3,4)5/h9,11H,1,6-8H2,2-5H3/t11-,19?/m0/s1
InChIKeyYOUVTSNLDFFCIO-IFGYVTRGSA-N
MW286.40 g/mol
LogP2.65
Rot. Bonds3

About prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate

prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate (PubChem CID 67262402) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate
PubChem CID67262402
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameprop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC[C@H]1C=NS(=O)C(C)(C)C
InChIInChI=1S/C13H22N2O3S/c1-10(2)18-12(16)15-8-6-7-11(15)9-14-19(17)13(3,4)5/h9,11H,1,6-8H2,2-5H3/t11-,19?/m0/s1
InChIKeyYOUVTSNLDFFCIO-IFGYVTRGSA-N
XLogP2.65
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
CID 121394192
tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
CID 121394190
1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102330307
N-(cyclopropylmethylidene)-2-methylpropane-2-sulfinamide
CID 66701339
CID 171369565
CID 171369565
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
2-[(E)-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methylideneamino]oxy-N-propan-2-ylacetamide
CID 15460368
tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate
CID 177428828
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate (CID 67262402) is prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate is C=C(C)OC(=O)N1CCC[C@H]1C=NS(=O)C(C)(C)C.
What is the InChIKey of prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is YOUVTSNLDFFCIO-IFGYVTRGSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10(2)18-12(16)15-8-6-7-11(15)9-14-19(17)13(3,4)5/h9,11H,1,6-8H2,2-5H3/t11-,19?/m0/s1.
What are the key properties of prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate?
prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67262402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).