tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate

C14H26N2O3S — CID 121394190

IUPACtert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1/C=N/[S@](=O)C(C)(C)C
InChIInChI=1S/C14H26N2O3S/c1-13(2,3)19-12(17)16-9-7-8-11(16)10-15-20(18)14(4,5)6/h10-11H,7-9H2,1-6H3/b15-10+/t11-,20-/m1/s1
InChIKeyAAQKDLKIOANCTM-UGBJCPEASA-N
MW302.44 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate (PubChem CID 121394190) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
PubChem CID121394190
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nametert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1/C=N/[S@](=O)C(C)(C)C
InChIInChI=1S/C14H26N2O3S/c1-13(2,3)19-12(17)16-9-7-8-11(16)10-15-20(18)14(4,5)6/h10-11H,7-9H2,1-6H3/b15-10+/t11-,20-/m1/s1
InChIKeyAAQKDLKIOANCTM-UGBJCPEASA-N
XLogP2.92
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
prop-1-en-2-yl (2S)-2-(tert-butylsulfinyliminomethyl)pyrrolidine-1-carboxylate
CID 67262402
CID 171369565
CID 171369565
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl (2S)-2-[(E)-[methyl(propan-2-ylcarbamoyl)hydrazinylidene]methyl]pyrrolidine-1-carboxylate
CID 177428828
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate (CID 121394190) is tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1/C=N/[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate?
The InChIKey is AAQKDLKIOANCTM-UGBJCPEASA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-13(2,3)19-12(17)16-9-7-8-11(16)10-15-20(18)14(4,5)6/h10-11H,7-9H2,1-6H3/b15-10+/t11-,20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121394190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).