1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one

C21H25N3O4 — CID 154816484

IUPAC1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C21H25N3O4/c25-17-13-18(16-5-2-1-3-6-16)28-21(14-17)7-11-23(12-8-21)19(26)15-24-10-4-9-22-20(24)27/h1-6,9-10,17-18,25H,7-8,11-15H2/t17-,18+/m0/s1
InChIKeyHLTBYHGEHYADMG-ZWKOTPCHSA-N
MW383.45 g/mol
LogP1.52
Rot. Bonds3

About 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 154816484) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID154816484
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C21H25N3O4/c25-17-13-18(16-5-2-1-3-6-16)28-21(14-17)7-11-23(12-8-21)19(26)15-24-10-4-9-22-20(24)27/h1-6,9-10,17-18,25H,7-8,11-15H2/t17-,18+/m0/s1
InChIKeyHLTBYHGEHYADMG-ZWKOTPCHSA-N
XLogP1.52
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone
CID 154565324
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
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 154824012
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]acetamide
CID 154563342
N-[3-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]methanesulfonamide
CID 154821022
3-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154563709
3-(3-hydroxyphenyl)-1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154824038
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
10-[2-(2-oxopyrimidin-1-yl)acetyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986363
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154564930

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one (CID 154816484) is 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2.
What is the InChIKey of 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is HLTBYHGEHYADMG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-17-13-18(16-5-2-1-3-6-16)28-21(14-17)7-11-23(12-8-21)19(26)15-24-10-4-9-22-20(24)27/h1-6,9-10,17-18,25H,7-8,11-15H2/t17-,18+/m0/s1.
What are the key properties of 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 383.45 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 154816484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).