tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate

C14H26N2O3S — CID 91380690

IUPACtert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=CNS(=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/h10,15H,7-9H2,1-6H3
InChIKeyKWYAAVQTFWQFEF-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate

tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate (PubChem CID 91380690) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate
PubChem CID91380690
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=CNS(=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/h10,15H,7-9H2,1-6H3
InChIKeyKWYAAVQTFWQFEF-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
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tert-butyl 6-trimethylsilyl-3,4-dihydro-2H-pyridine-1-carboxylate
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tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate
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tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
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tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate (CID 91380690) is tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1=CNS(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate?
The InChIKey is KWYAAVQTFWQFEF-UHFFFAOYSA-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/h10,15H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate?
tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91380690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).