1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone

C21H31NO4 — CID 154568680

IUPAC1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
SMILESCC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)COc3ccccc3)CC2)O1
InChIInChI=1S/C21H31NO4/c1-20(2,3)18-13-16(23)14-21(26-18)9-11-22(12-10-21)19(24)15-25-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyARRQBECJPUOUTM-SJLPKXTDSA-N
MW361.48 g/mol
LogP3.01
Rot. Bonds3

About 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone

1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone (PubChem CID 154568680) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
PubChem CID154568680
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
SMILESCC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)COc3ccccc3)CC2)O1
InChIInChI=1S/C21H31NO4/c1-20(2,3)18-13-16(23)14-21(26-18)9-11-22(12-10-21)19(24)15-25-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyARRQBECJPUOUTM-SJLPKXTDSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 154566708
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110346834
1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830450
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-phenoxyethanone
CID 51937065

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone (CID 154568680) is 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone is CC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)COc3ccccc3)CC2)O1.
What is the InChIKey of 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
The InChIKey is ARRQBECJPUOUTM-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,3)18-13-16(23)14-21(26-18)9-11-22(12-10-21)19(24)15-25-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone has a molecular weight of 361.48 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone is sourced from PubChem (CID 154568680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).