tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate

C16H24N2O3S — CID 97173115

IUPACtert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)Cc1ccncc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-10-4-5-14(18)12-22(20)11-13-6-8-17-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-,22-/m1/s1
InChIKeyNRMRQVREJJJRIQ-JLCFBVMHSA-N
MW324.45 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97173115) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID97173115
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)Cc1ccncc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-10-4-5-14(18)12-22(20)11-13-6-8-17-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-,22-/m1/s1
InChIKeyNRMRQVREJJJRIQ-JLCFBVMHSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71630494
tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173034
tert-butyl (2R)-2-[[(S)-(3-methylpyrazin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate (CID 97173115) is tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)Cc1ccncc1.
What is the InChIKey of tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NRMRQVREJJJRIQ-JLCFBVMHSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-10-4-5-14(18)12-22(20)11-13-6-8-17-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-,22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97173115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).