tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate

C14H22N2O3S — CID 71631448

IUPACtert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COCc1cncs1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(17)16-6-4-5-11(16)8-18-9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyPSNQVHKKQCLANQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71631448) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID71631448
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COCc1cncs1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(17)16-6-4-5-11(16)8-18-9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyPSNQVHKKQCLANQ-UHFFFAOYSA-N
XLogP3.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[3-(1,3-thiazol-5-ylmethoxy)propyl]piperidine-1-carboxylate
CID 97173288
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167526
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411
tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl (2R)-2-(1,3-thiazol-5-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97173735
tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
CID 104865992
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-[(3-chloropyrazin-2-yl)methoxymethyl]piperidine-1-carboxylate
CID 71631813
tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997
tert-butyl (2R)-2-[(3-chloropyrazin-2-yl)methoxymethyl]piperidine-1-carboxylate
CID 97173673
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate (CID 71631448) is tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COCc1cncs1.
What is the InChIKey of tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PSNQVHKKQCLANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(17)16-6-4-5-11(16)8-18-9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71631448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).