1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C19H28N4O4 — CID 166771169

About 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 166771169) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 166771169
• Molecular Formula: C19H28N4O4
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.21
• IUPAC Name: 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C2=NC3(CCCC3)ON2)C(C)C)on1
• InChI: InChI=1S/C19H28N4O4/c1-11(2)16(15-8-12(3)21-26-15)18(25)23-10-13(24)9-14(23)17-20-19(27-22-17)6-4-5-7-19/h8,11,13-14,16,24H,4-7,9-10H2,1-3H3,(H,20,22)/t13-,14+,16?/m1/s1
• InChIKey: AGJJNPYHMLNPDT-CNYCQXTOSA-N
• XLogP: 1.89
• TPSA: 100.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 166771169) is 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C2=NC3(CCCC3)ON2)C(C)C)on1.

What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The InChIKey is AGJJNPYHMLNPDT-CNYCQXTOSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-11(2)16(15-8-12(3)21-26-15)18(25)23-10-13(24)9-14(23)17-20-19(27-22-17)6-4-5-7-19/h8,11,13-14,16,24H,4-7,9-10H2,1-3H3,(H,20,22)/t13-,14+,16?/m1/s1.

What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 376.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 166771169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).