3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one

C21H29F2N3O3 — CID 91247065

IUPAC3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one
SMILES[H]/N=C(/CC(=O)C1CCCN1C(=O)C1CCC(F)(F)CC1)c1cc(C(C)(C)C)on1
InChIInChI=1S/C21H29F2N3O3/c1-20(2,3)18-12-15(25-29-18)14(24)11-17(27)16-5-4-10-26(16)19(28)13-6-8-21(22,23)9-7-13/h12-13,16,24H,4-11H2,1-3H3/b24-14-
InChIKeyDIMIRBYQILMNSN-OYKKKHCWSA-N
MW409.48 g/mol
LogP4.12
Rot. Bonds5

About 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one

3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one (PubChem CID 91247065) has the molecular formula C21H29F2N3O3 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one
PubChem CID91247065
Molecular FormulaC21H29F2N3O3
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one
SMILES[H]/N=C(/CC(=O)C1CCCN1C(=O)C1CCC(F)(F)CC1)c1cc(C(C)(C)C)on1
InChIInChI=1S/C21H29F2N3O3/c1-20(2,3)18-12-15(25-29-18)14(24)11-17(27)16-5-4-10-26(16)19(28)13-6-8-21(22,23)9-7-13/h12-13,16,24H,4-11H2,1-3H3/b24-14-
InChIKeyDIMIRBYQILMNSN-OYKKKHCWSA-N
XLogP4.12
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-cyclohexylacetamide
CID 40777334
3-Methyl-1-{2-[5-(propan-2-YL)-1,2-oxazol-3-YL]pyrrolidin-1-YL}butan-1-one
CID 22586686
2,2-Dimethyl-1-{2-[5-(propan-2-YL)-1,2-oxazol-3-YL]pyrrolidin-1-YL}propan-1-one
CID 22586688
3-(1-Cyclopentanecarbonylpyrrolidin-2-YL)-5-(propan-2-YL)-1,2-oxazole
CID 53017080
3-(1-Cyclohexanecarbonylpyrrolidin-2-YL)-5-(propan-2-YL)-1,2-oxazole
CID 53017113
3-(1-Cyclohexanecarbonylpyrrolidin-2-YL)-5-methyl-1,2-oxazole
CID 53017115
N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclopentanecarboxamide
CID 56774031
N-[(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]acetamide
CID 56774065
N-[(1S,3S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclopentanecarboxamide
CID 56774180
N-[(1S,3S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]acetamide
CID 71692958
N-[(1S,3S)-2,2-dimethyl-3-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]acetamide
CID 71692968
2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N,N-diethylacetamide
CID 26742881

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one?
The IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one (CID 91247065) is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one.
What is the SMILES notation for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one?
The canonical SMILES for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one is [H]/N=C(/CC(=O)C1CCCN1C(=O)C1CCC(F)(F)CC1)c1cc(C(C)(C)C)on1.
What is the InChIKey of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one?
The InChIKey is DIMIRBYQILMNSN-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H29F2N3O3/c1-20(2,3)18-12-15(25-29-18)14(24)11-17(27)16-5-4-10-26(16)19(28)13-6-8-21(22,23)9-7-13/h12-13,16,24H,4-11H2,1-3H3/b24-14-.
What are the key properties of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one?
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one has a molecular weight of 409.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-3-iminopropan-1-one is sourced from PubChem (CID 91247065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).