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

C20H29N3O4 — CID 160582256

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

(2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 160582256) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 160582256
• Molecular Formula: C20H29N3O4
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.22
• IUPAC Name: (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NOC3(CCCC3)C2)C(C)C)on1
• InChI: InChI=1S/C20H29N3O4/c1-12(2)18(17-8-13(3)21-26-17)19(25)23-11-14(24)9-16(23)15-10-20(27-22-15)6-4-5-7-20/h8,12,14,16,18,24H,4-7,9-11H2,1-3H3/t14-,16+,18-/m1/s1
• InChIKey: IOYSYVCDUITCNR-UWWQBHOKSA-N
• XLogP: 2.77
• TPSA: 88.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 160582256) is (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-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 (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NOC3(CCCC3)C2)C(C)C)on1.

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

The InChIKey is IOYSYVCDUITCNR-UWWQBHOKSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-12(2)18(17-8-13(3)21-26-17)19(25)23-11-14(24)9-16(23)15-10-20(27-22-15)6-4-5-7-20/h8,12,14,16,18,24H,4-7,9-11H2,1-3H3/t14-,16+,18-/m1/s1.

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

(2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 375.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-hydroxy-2-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 160582256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).