3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid

C22H24N2O5 — CID 66784678

IUPAC3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid
SMILESO=C(O)N1CC2(CCN(c3ccc(OCc4ccccc4)cc3)CC2)OCC1=O
InChIInChI=1S/C22H24N2O5/c25-20-15-29-22(16-24(20)21(26)27)10-12-23(13-11-22)18-6-8-19(9-7-18)28-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,26,27)
InChIKeyQXRZJFYZQYDBEX-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.14
Rot. Bonds4

About 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid

3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 66784678) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid
PubChem CID66784678
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid
SMILESO=C(O)N1CC2(CCN(c3ccc(OCc4ccccc4)cc3)CC2)OCC1=O
InChIInChI=1S/C22H24N2O5/c25-20-15-29-22(16-24(20)21(26)27)10-12-23(13-11-22)18-6-8-19(9-7-18)28-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,26,27)
InChIKeyQXRZJFYZQYDBEX-UHFFFAOYSA-N
XLogP3.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
4-(4-phenylmethoxyphenyl)morpholine-3,5-dione
CID 23821636
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
4-ethyl-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66784198
4-methyl-9-[2-(2-phenylmethoxyphenyl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381768
4-[(cyclobutylamino)methyl]-1-(4-phenylmethoxyphenyl)piperidin-4-ol
CID 66783456
6-amino-4-(4-phenylmethoxyphenyl)morpholin-3-one
CID 141321137
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
4-cyclopentyl-9-(4-hydroxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66784408
4-phenylmethoxybenzoic acid
CID 68896574
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188

Frequently Asked Questions

What is the IUPAC name of 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid (CID 66784678) is 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid is O=C(O)N1CC2(CCN(c3ccc(OCc4ccccc4)cc3)CC2)OCC1=O.
What is the InChIKey of 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is QXRZJFYZQYDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-20-15-29-22(16-24(20)21(26)27)10-12-23(13-11-22)18-6-8-19(9-7-18)28-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,26,27).
What are the key properties of 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-9-(4-phenylmethoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 66784678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).