tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate

C25H29N3O4S — CID 164871231

About tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 164871231) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164871231
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](N2CCOc3cccc(-c4ccnc5cc(CO)sc45)c32)C1
• InChI: InChI=1S/C25H29N3O4S/c1-25(2,3)32-24(30)27-10-8-16(14-27)28-11-12-31-21-6-4-5-18(22(21)28)19-7-9-26-20-13-17(15-29)33-23(19)20/h4-7,9,13,16,29H,8,10-12,14-15H2,1-3H3/t16-/m1/s1
• InChIKey: MAUFMKFGIAPAGU-MRXNPFEDSA-N
• XLogP: 4.66
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate (CID 164871231) is tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N2CCOc3cccc(-c4ccnc5cc(CO)sc45)c32)C1.

What is the InChIKey of tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate?

The InChIKey is MAUFMKFGIAPAGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-25(2,3)32-24(30)27-10-8-16(14-27)28-11-12-31-21-6-4-5-18(22(21)28)19-7-9-26-20-13-17(15-29)33-23(19)20/h4-7,9,13,16,29H,8,10-12,14-15H2,1-3H3/t16-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164871231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).