(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one

C21H25N3O4 — CID 155988562

IUPAC(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESCCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)NC3=O)C2)on1
InChIInChI=1S/C21H25N3O4/c1-2-15-11-17(28-23-15)19(26)24-10-6-9-21(13-24)12-16(25)18(22-20(21)27)14-7-4-3-5-8-14/h3-5,7-8,11,16,18,25H,2,6,9-10,12-13H2,1H3,(H,22,27)/t16-,18+,21-/m1/s1
InChIKeyZSRXHAGEKAZNEU-PLMTUMEDSA-N
MW383.45 g/mol
LogP2.08
Rot. Bonds3

About (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one

(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155988562) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155988562
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESCCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)NC3=O)C2)on1
InChIInChI=1S/C21H25N3O4/c1-2-15-11-17(28-23-15)19(26)24-10-6-9-21(13-24)12-16(25)18(22-20(21)27)14-7-4-3-5-8-14/h3-5,7-8,11,16,18,25H,2,6,9-10,12-13H2,1H3,(H,22,27)/t16-,18+,21-/m1/s1
InChIKeyZSRXHAGEKAZNEU-PLMTUMEDSA-N
XLogP2.08
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one (CID 155988562) is (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one is CCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)NC3=O)C2)on1.
What is the InChIKey of (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is ZSRXHAGEKAZNEU-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-15-11-17(28-23-15)19(26)24-10-6-9-21(13-24)12-16(25)18(22-20(21)27)14-7-4-3-5-8-14/h3-5,7-8,11,16,18,25H,2,6,9-10,12-13H2,1H3,(H,22,27)/t16-,18+,21-/m1/s1.
What are the key properties of (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155988562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).