tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate

C17H22N2O3S — CID 71630335

IUPACtert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)22-16(20)19-9-8-12(10-19)11-21-15-18-13-6-4-5-7-14(13)23-15/h4-7,12H,8-11H2,1-3H3
InChIKeyRMFJXABRSZOTKB-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71630335) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
PubChem CID71630335
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nametert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)22-16(20)19-9-8-12(10-19)11-21-15-18-13-6-4-5-7-14(13)23-15/h4-7,12H,8-11H2,1-3H3
InChIKeyRMFJXABRSZOTKB-UHFFFAOYSA-N
XLogP3.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631021
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172632
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 121106001
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate (CID 71630335) is tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RMFJXABRSZOTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-17(2,3)22-16(20)19-9-8-12(10-19)11-21-15-18-13-6-4-5-7-14(13)23-15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).