tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate

C14H22N2O3S2 — CID 97173124

IUPACtert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)Cc1cncs1
InChIInChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-6-4-5-11(16)8-21(18)9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-,21-/m0/s1
InChIKeyIVOMNWYTTWAMHK-MQJDWESPSA-N
MW330.48 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97173124) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID97173124
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Nametert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)Cc1cncs1
InChIInChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-6-4-5-11(16)8-21(18)9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-,21-/m0/s1
InChIKeyIVOMNWYTTWAMHK-MQJDWESPSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 71631448
tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657
tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173115
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 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411
tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167526
tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171619
tert-butyl (2R)-2-[3-(1,3-thiazol-5-ylmethoxy)propyl]piperidine-1-carboxylate
CID 97173288
tert-butyl (2R)-2-(1,3-thiazol-5-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97173735
tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate (CID 97173124) is tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)Cc1cncs1.
What is the InChIKey of tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IVOMNWYTTWAMHK-MQJDWESPSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-6-4-5-11(16)8-21(18)9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 330.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97173124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).