1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C23H25NO5 — CID 154567466

IUPAC1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C23H25NO5/c25-18-13-20(16-4-2-1-3-5-16)29-23(14-18)8-10-24(11-9-23)22(26)17-6-7-19-21(12-17)28-15-27-19/h1-7,12,18,20,25H,8-11,13-15H2/t18-,20+/m0/s1
InChIKeyUTJIZUJKRLTDEA-AZUAARDMSA-N
MW395.46 g/mol
LogP3.30
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 154567466) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID154567466
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C23H25NO5/c25-18-13-20(16-4-2-1-3-5-16)29-23(14-18)8-10-24(11-9-23)22(26)17-6-7-19-21(12-17)28-15-27-19/h1-7,12,18,20,25H,8-11,13-15H2/t18-,20+/m0/s1
InChIKeyUTJIZUJKRLTDEA-AZUAARDMSA-N
XLogP3.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-hydroxyphenyl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154818101
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
(4-fluoro-2-hydroxyphenyl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154566636
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 155917874
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 154816564
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone
CID 154565324
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]acetamide
CID 154563342
[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 154820100

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 154567466) is 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is UTJIZUJKRLTDEA-AZUAARDMSA-N. The full InChI is InChI=1S/C23H25NO5/c25-18-13-20(16-4-2-1-3-5-16)29-23(14-18)8-10-24(11-9-23)22(26)17-6-7-19-21(12-17)28-15-27-19/h1-7,12,18,20,25H,8-11,13-15H2/t18-,20+/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 154567466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).