1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one

C25H37NO4 — CID 110142936

IUPAC1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)CCc4ccccc4)CC3)CO2)O1
InChIInChI=1S/C25H37NO4/c1-23(2,28)20-11-12-24(3,30-20)21-17-25(18-29-21)13-15-26(16-14-25)22(27)10-9-19-7-5-4-6-8-19/h4-8,20-21,28H,9-18H2,1-3H3/t20-,21+,24+/m0/s1
InChIKeyPZSFGMZRFXENDO-YZUZCNPQSA-N
MW415.57 g/mol
LogP3.73
Rot. Bonds5

About 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one

1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one (PubChem CID 110142936) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
PubChem CID110142936
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)CCc4ccccc4)CC3)CO2)O1
InChIInChI=1S/C25H37NO4/c1-23(2,28)20-11-12-24(3,30-20)21-17-25(18-29-21)13-15-26(16-14-25)22(27)10-9-19-7-5-4-6-8-19/h4-8,20-21,28H,9-18H2,1-3H3/t20-,21+,24+/m0/s1
InChIKeyPZSFGMZRFXENDO-YZUZCNPQSA-N
XLogP3.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one (CID 110142936) is 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one is CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)CCc4ccccc4)CC3)CO2)O1.
What is the InChIKey of 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
The InChIKey is PZSFGMZRFXENDO-YZUZCNPQSA-N. The full InChI is InChI=1S/C25H37NO4/c1-23(2,28)20-11-12-24(3,30-20)21-17-25(18-29-21)13-15-26(16-14-25)22(27)10-9-19-7-5-4-6-8-19/h4-8,20-21,28H,9-18H2,1-3H3/t20-,21+,24+/m0/s1.
What are the key properties of 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one?
1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one has a molecular weight of 415.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110142936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).