tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

C64H102F3N15O16S3 — CID 165065049

About tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 165065049) has the molecular formula C64H102F3N15O16S3 and a molecular weight of 1490.80 g/mol. Its IUPAC name is tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165065049
• Molecular Formula: C64H102F3N15O16S3
• Molecular Weight: 1490.80 g/mol
• Exact Mass: 1489.67
• IUPAC Name: tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.C.C.CC(C)(C)OC(=O)CCC1CN(S(C)(=O)=O)C1.CC(C)(C)OC(=O)CCC1CNC1.CS(=O)(=O)N1CC(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CS(=O)(=O)N1CC(CN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F
• InChI: InChI=1S/C19H22N6O4S.C13H11N5O3.C11H21NO4S.C10H19NO2.C5H12N2O2S.C2HF3O.4CH4/c1-30(27,28)25-8-12(9-25)2-3-15(26)17-14-10-24(7-5-16(14)29-23-17)19-13-4-6-20-18(13)21-11-22-19;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;1-11(2,3)16-10(13)6-5-9-7-12(8-9)17(4,14)15;1-10(2,3)13-9(12)5-4-8-6-11-7-8;1-10(8,9)7-3-5(2-6)4-7;3-2(4,5)1-6;;;;/h4,6,11-12H,2-3,5,7-10H2,1H3,(H,20,21,22);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);9H,5-8H2,1-4H3;8,11H,4-7H2,1-3H3;5H,2-4,6H2,1H3;1H;4*1H4
• InChIKey: RVBBDVQVAHVXRR-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 415.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.80
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 165065049) is tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.C.C.C.CC(C)(C)OC(=O)CCC1CN(S(C)(=O)=O)C1.CC(C)(C)OC(=O)CCC1CNC1.CS(=O)(=O)N1CC(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CS(=O)(=O)N1CC(CN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is RVBBDVQVAHVXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S.C13H11N5O3.C11H21NO4S.C10H19NO2.C5H12N2O2S.C2HF3O.4CH4/c1-30(27,28)25-8-12(9-25)2-3-15(26)17-14-10-24(7-5-16(14)29-23-17)19-13-4-6-20-18(13)21-11-22-19;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;1-11(2,3)16-10(13)6-5-9-7-12(8-9)17(4,14)15;1-10(2,3)13-9(12)5-4-8-6-11-7-8;1-10(8,9)7-3-5(2-6)4-7;3-2(4,5)1-6;;;;/h4,6,11-12H,2-3,5,7-10H2,1H3,(H,20,21,22);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);9H,5-8H2,1-4H3;8,11H,4-7H2,1-3H3;5H,2-4,6H2,1H3;1H;4*1H4.

What are the key properties of tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1490.80 g/mol, XLogP of 7.03, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(azetidin-3-yl)propanoate;tert-butyl 3-(1-methylsulfonylazetidin-3-yl)propanoate;methane;(1-methylsulfonylazetidin-3-yl)methanamine;3-(1-methylsulfonylazetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165065049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).