1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one

C20H27N3O3 — CID 25212904

IUPAC1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
SMILESCC(C)(C)C1=NO[C@H](C(=O)N2C(=O)CC(C)(C)N2Cc2ccccc2)C1
InChIInChI=1S/C20H27N3O3/c1-19(2,3)16-11-15(26-21-16)18(25)23-17(24)12-20(4,5)22(23)13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyLYOQYQROLWILBX-HNNXBMFYSA-N
MW357.45 g/mol
LogP3.13
Rot. Bonds3

About 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one

1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one (PubChem CID 25212904) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
PubChem CID25212904
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
SMILESCC(C)(C)C1=NO[C@H](C(=O)N2C(=O)CC(C)(C)N2Cc2ccccc2)C1
InChIInChI=1S/C20H27N3O3/c1-19(2,3)16-11-15(26-21-16)18(25)23-17(24)12-20(4,5)22(23)13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyLYOQYQROLWILBX-HNNXBMFYSA-N
XLogP3.13
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25216316
1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
CID 25213388
N-(1-benzylpyrazol-4-yl)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 166358020
1-benzyl-2-(cyclopentene-1-carbonyl)-5,5-dimethylpyrazolidin-3-one
CID 101428096
1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
CID 11483054
ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
CID 54576177
2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97277141
10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
CID 101013913
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
CID 101421866
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one?
The IUPAC name of 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one (CID 25212904) is 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one is CC(C)(C)C1=NO[C@H](C(=O)N2C(=O)CC(C)(C)N2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one?
The InChIKey is LYOQYQROLWILBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-19(2,3)16-11-15(26-21-16)18(25)23-17(24)12-20(4,5)22(23)13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one?
1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one has a molecular weight of 357.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one is sourced from PubChem (CID 25212904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).