tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C48H65N13O9 — CID 165093339

About tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 165093339) has the molecular formula C48H65N13O9 and a molecular weight of 968.13 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• PubChem CID: 165093339
• Molecular Formula: C48H65N13O9
• Molecular Weight: 968.13 g/mol
• Exact Mass: 967.50
• IUPAC Name: tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• SMILES: C.CC(C)(C)OC(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CC(CCN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C24H30N6O4.C13H11N5O3.C10H20N2O2.CH4/c1-24(2,3)33-23(32)30-11-15(12-30)5-4-6-18(31)20-17-13-29(10-8-19(17)34-28-20)22-16-7-9-25-21(16)26-14-27-22;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;/h7,9,14-15H,4-6,8,10-13H2,1-3H3,(H,25,26,27);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);8H,4-7,11H2,1-3H3;1H4
• InChIKey: XBWKGHINWFUNJY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 281.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.13
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 165093339) is tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is C.CC(C)(C)OC(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CC(CCN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The InChIKey is XBWKGHINWFUNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C13H11N5O3.C10H20N2O2.CH4/c1-24(2,3)33-23(32)30-11-15(12-30)5-4-6-18(31)20-17-13-29(10-8-19(17)34-28-20)22-16-7-9-25-21(16)26-14-27-22;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;/h7,9,14-15H,4-6,8,10-13H2,1-3H3,(H,25,26,27);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);8H,4-7,11H2,1-3H3;1H4.

What are the key properties of tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 968.13 g/mol, XLogP of 6.77, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165093339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).