(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

C22H30N2O4 — CID 110160685

IUPAC(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C(CC1CCOCC1)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O
InChIInChI=1S/C22H30N2O4/c25-18-15-22(21(27)23-20(18)17-4-2-1-3-5-17)8-10-24(11-9-22)19(26)14-16-6-12-28-13-7-16/h1-5,16,18,20,25H,6-15H2,(H,23,27)/t18-,20+/m1/s1
InChIKeyOYRSAYBJSSVIMS-QUCCMNQESA-N
MW386.49 g/mol
LogP2.03
Rot. Bonds3

About (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one

(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 110160685) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID110160685
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C(CC1CCOCC1)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O
InChIInChI=1S/C22H30N2O4/c25-18-15-22(21(27)23-20(18)17-4-2-1-3-5-17)8-10-24(11-9-22)19(26)14-16-6-12-28-13-7-16/h1-5,16,18,20,25H,6-15H2,(H,23,27)/t18-,20+/m1/s1
InChIKeyOYRSAYBJSSVIMS-QUCCMNQESA-N
XLogP2.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one (CID 110160685) is (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is O=C(CC1CCOCC1)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O.
What is the InChIKey of (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is OYRSAYBJSSVIMS-QUCCMNQESA-N. The full InChI is InChI=1S/C22H30N2O4/c25-18-15-22(21(27)23-20(18)17-4-2-1-3-5-17)8-10-24(11-9-22)19(26)14-16-6-12-28-13-7-16/h1-5,16,18,20,25H,6-15H2,(H,23,27)/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one?
(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 386.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 110160685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).