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

C22H33NO4 — CID 154566708

IUPAC1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)cc1
InChIInChI=1S/C22H33NO4/c1-21(2,3)19-14-17(24)15-22(27-19)9-11-23(12-10-22)20(25)13-16-5-7-18(26-4)8-6-16/h5-8,17,19,24H,9-15H2,1-4H3/t17-,19-/m1/s1
InChIKeyLLAMZBOFBDOXGK-IEBWSBKVSA-N
MW375.51 g/mol
LogP3.18
Rot. Bonds3

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

1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 154566708) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID154566708
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)cc1
InChIInChI=1S/C22H33NO4/c1-21(2,3)19-14-17(24)15-22(27-19)9-11-23(12-10-22)20(25)13-16-5-7-18(26-4)8-6-16/h5-8,17,19,24H,9-15H2,1-4H3/t17-,19-/m1/s1
InChIKeyLLAMZBOFBDOXGK-IEBWSBKVSA-N
XLogP3.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
8-[2-(4-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668791
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
1-[(3R)-3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 97418104
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817

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-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone (CID 154566708) is 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)cc1.
What is the InChIKey of 1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is LLAMZBOFBDOXGK-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H33NO4/c1-21(2,3)19-14-17(24)15-22(27-19)9-11-23(12-10-22)20(25)13-16-5-7-18(26-4)8-6-16/h5-8,17,19,24H,9-15H2,1-4H3/t17-,19-/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-(4-methoxyphenyl)ethanone?
1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 375.51 g/mol, XLogP of 3.18, 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-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 154566708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).