tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C18H26N4O3S — CID 155255495

IUPACtert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(N3CCCC3)ON=C(c3cscn3)C2C1
InChIInChI=1S/C18H26N4O3S/c1-17(2,3)24-16(23)21-9-6-18(22-7-4-5-8-22)13(10-21)15(20-25-18)14-11-26-12-19-14/h11-13H,4-10H2,1-3H3
InChIKeyQDIPQNGQGALJLG-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155255495) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155255495
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Nametert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(N3CCCC3)ON=C(c3cscn3)C2C1
InChIInChI=1S/C18H26N4O3S/c1-17(2,3)24-16(23)21-9-6-18(22-7-4-5-8-22)13(10-21)15(20-25-18)14-11-26-12-19-14/h11-13H,4-10H2,1-3H3
InChIKeyQDIPQNGQGALJLG-UHFFFAOYSA-N
XLogP2.93
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 155255495) is tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2(N3CCCC3)ON=C(c3cscn3)C2C1.
What is the InChIKey of tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is QDIPQNGQGALJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-17(2,3)24-16(23)21-9-6-18(22-7-4-5-8-22)13(10-21)15(20-25-18)14-11-26-12-19-14/h11-13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7a-pyrrolidin-1-yl-3-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155255495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).