acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one

C16H27N3O4 — CID 171712660

About acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one

acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one (PubChem CID 171712660) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one.

Molecular Properties

• Compound Name: acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one
• PubChem CID: 171712660
• Molecular Formula: C16H27N3O4
• Molecular Weight: 325.41 g/mol
• Exact Mass: 325.20
• IUPAC Name: acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one
• SMILES: CC(=O)O.CN[C@@H](C)C(=O)N1CCc2oc(C(C)(C)C)nc2C1
• InChI: InChI=1S/C14H23N3O2.C2H4O2/c1-9(15-5)12(18)17-7-6-11-10(8-17)16-13(19-11)14(2,3)4;1-2(3)4/h9,15H,6-8H2,1-5H3;1H3,(H,3,4)/t9-;/m0./s1
• InChIKey: NECMLNGYCNLHRD-FVGYRXGTSA-N
• XLogP: 1.56
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.41
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one?

The IUPAC name of acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one (CID 171712660) is acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one.

What is the SMILES notation for acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one?

The canonical SMILES for acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one is CC(=O)O.CN[C@@H](C)C(=O)N1CCc2oc(C(C)(C)C)nc2C1.

What is the InChIKey of acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one?

The InChIKey is NECMLNGYCNLHRD-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H23N3O2.C2H4O2/c1-9(15-5)12(18)17-7-6-11-10(8-17)16-13(19-11)14(2,3)4;1-2(3)4/h9,15H,6-8H2,1-5H3;1H3,(H,3,4)/t9-;/m0./s1.

What are the key properties of acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one?

acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one has a molecular weight of 325.41 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one is sourced from PubChem (CID 171712660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).