1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one

C20H27N3O3 — CID 25213388

IUPAC1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
SMILESCC(C)CC1=NOC[C@@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C20H27N3O3/c1-14(2)10-17-16(13-26-21-17)19(25)23-18(24)11-20(3,4)22(23)12-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t16-/m0/s1
InChIKeyPHNFNQFMRMVFPZ-INIZCTEOSA-N
MW357.45 g/mol
LogP2.99
Rot. Bonds5

About 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one

1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one (PubChem CID 25213388) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one.

Molecular Properties

Compound Name1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
PubChem CID25213388
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
SMILESCC(C)CC1=NOC[C@@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C20H27N3O3/c1-14(2)10-17-16(13-26-21-17)19(25)23-18(24)11-20(3,4)22(23)12-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t16-/m0/s1
InChIKeyPHNFNQFMRMVFPZ-INIZCTEOSA-N
XLogP2.99
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.99
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-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25212904
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-[(E)-pent-2-enoyl]pyrazolidin-3-one
CID 11483054
1-benzyl-2-(cyclopentene-1-carbonyl)-5,5-dimethylpyrazolidin-3-one
CID 101428096
ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
CID 54576177
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
CID 101421866
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
CID 102157924
(4-benzyl-2,2-dimethylpiperazin-1-yl)-(oxiran-2-yl)methanone
CID 154880252
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 171678486

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one?
The IUPAC name of 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one (CID 25213388) is 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one.
What is the SMILES notation for 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one?
The canonical SMILES for 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one is CC(C)CC1=NOC[C@@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one?
The InChIKey is PHNFNQFMRMVFPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)10-17-16(13-26-21-17)19(25)23-18(24)11-20(3,4)22(23)12-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one?
1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one has a molecular weight of 357.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one is sourced from PubChem (CID 25213388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).