2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

C21H27N3O3 — CID 97277141

IUPAC2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCCC1=NO[C@H](C(=O)N2CCC3(CC2)CC(=O)N(Cc2ccccc2)C3)C1
InChIInChI=1S/C21H27N3O3/c1-2-17-12-18(27-22-17)20(26)23-10-8-21(9-11-23)13-19(25)24(15-21)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3/t18-/m0/s1
InChIKeyUCHLLAZAAYQBSC-SFHVURJKSA-N
MW369.47 g/mol
LogP2.58
Rot. Bonds4

About 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 97277141) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID97277141
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCCC1=NO[C@H](C(=O)N2CCC3(CC2)CC(=O)N(Cc2ccccc2)C3)C1
InChIInChI=1S/C21H27N3O3/c1-2-17-12-18(27-22-17)20(26)23-10-8-21(9-11-23)13-19(25)24(15-21)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3/t18-/m0/s1
InChIKeyUCHLLAZAAYQBSC-SFHVURJKSA-N
XLogP2.58
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131948044
2-benzyl-8-(4-methylpiperazine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70746596
2-benzyl-8-[(2R)-2-phenoxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97268865
2-benzyl-9-(oxane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72856189
2-benzyl-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72853673
2-benzyl-8-[3-(1-methylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72847524
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
CID 72877372
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 154899933
2-benzyl-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70740477
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
2-benzyl-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70787556
8-[(1S,2R)-2-methylcyclopropanecarbonyl]-2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 98896327

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (CID 97277141) is 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is CCC1=NO[C@H](C(=O)N2CCC3(CC2)CC(=O)N(Cc2ccccc2)C3)C1.
What is the InChIKey of 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is UCHLLAZAAYQBSC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-17-12-18(27-22-17)20(26)23-10-8-21(9-11-23)13-19(25)24(15-21)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 369.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 97277141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).