tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate

C16H24N2O3S — CID 71630494

IUPACtert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)Cc2ccncc2)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-9-6-14(10-18)12-22(20)11-13-4-7-17-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3
InChIKeyLXMXGOWRIVLWSA-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate (PubChem CID 71630494) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
PubChem CID71630494
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)Cc2ccncc2)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-9-6-14(10-18)12-22(20)11-13-4-7-17-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3
InChIKeyLXMXGOWRIVLWSA-UHFFFAOYSA-N
XLogP2.59
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171619
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173115
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate (CID 71630494) is tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)Cc2ccncc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is LXMXGOWRIVLWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-9-6-14(10-18)12-22(20)11-13-4-7-17-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).