tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate

C19H27N3O2S — CID 113261329

IUPACtert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(NCC1CCCN1C(=O)OC(C)(C)C)c1cnc2ccsc2c1
InChIInChI=1S/C19H27N3O2S/c1-13(14-10-17-16(21-11-14)7-9-25-17)20-12-15-6-5-8-22(15)18(23)24-19(2,3)4/h7,9-11,13,15,20H,5-6,8,12H2,1-4H3
InChIKeySJZIADHQOJUNQE-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 113261329) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID113261329
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Nametert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(NCC1CCCN1C(=O)OC(C)(C)C)c1cnc2ccsc2c1
InChIInChI=1S/C19H27N3O2S/c1-13(14-10-17-16(21-11-14)7-9-25-17)20-12-15-6-5-8-22(15)18(23)24-19(2,3)4/h7,9-11,13,15,20H,5-6,8,12H2,1-4H3
InChIKeySJZIADHQOJUNQE-UHFFFAOYSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-[[1-(5-bromofuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
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tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
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tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2S)-2-[[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate (CID 113261329) is tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate is CC(NCC1CCCN1C(=O)OC(C)(C)C)c1cnc2ccsc2c1.
What is the InChIKey of tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SJZIADHQOJUNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-13(14-10-17-16(21-11-14)7-9-25-17)20-12-15-6-5-8-22(15)18(23)24-19(2,3)4/h7,9-11,13,15,20H,5-6,8,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-thieno[3,2-b]pyridin-6-ylethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 113261329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).