tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate

C14H22N2O3S2 — CID 97171619

IUPACtert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2cncs2)C1
InChIInChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-5-4-11(7-16)8-21(18)9-12-6-15-10-20-12/h6,10-11H,4-5,7-9H2,1-3H3/t11-,21-/m1/s1
InChIKeyWWZNBWMZNIDQSF-WSVYEEACSA-N
MW330.48 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97171619) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID97171619
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Nametert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2cncs2)C1
InChIInChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-5-4-11(7-16)8-21(18)9-12-6-15-10-20-12/h6,10-11H,4-5,7-9H2,1-3H3/t11-,21-/m1/s1
InChIKeyWWZNBWMZNIDQSF-WSVYEEACSA-N
XLogP2.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657
tert-butyl 4-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171623
tert-butyl 4-(1,3-thiazol-5-ylmethylsulfinylmethyl)piperidine-1-carboxylate
CID 71630499
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71630494
tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171133
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997
tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl (3R)-3-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 97167380
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
CID 97031858
tert-butyl (3S)-3-[[(R)-1,3-thiazol-2-ylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171550

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate (CID 97171619) is tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2cncs2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WWZNBWMZNIDQSF-WSVYEEACSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-5-4-11(7-16)8-21(18)9-12-6-15-10-20-12/h6,10-11H,4-5,7-9H2,1-3H3/t11-,21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 330.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).