1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

C21H25N3O3 — CID 110129866

IUPAC1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(-c3ccccc3)no2)(C(=O)N2CCCC2)C1
InChIInChI=1S/C21H25N3O3/c1-16(25)24-12-9-21(15-24,20(26)23-10-5-6-11-23)14-18-13-19(22-27-18)17-7-3-2-4-8-17/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3
InChIKeyBMKXKERREDBSST-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 110129866) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID110129866
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(-c3ccccc3)no2)(C(=O)N2CCCC2)C1
InChIInChI=1S/C21H25N3O3/c1-16(25)24-12-9-21(15-24,20(26)23-10-5-6-11-23)14-18-13-19(22-27-18)17-7-3-2-4-8-17/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3
InChIKeyBMKXKERREDBSST-UHFFFAOYSA-N
XLogP2.75
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110091622
1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 155899906
N,N-dimethyl-1-(2-methylpropanoyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 110236576
(3S)-1-(cyclopropanecarbonyl)-N-ethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855480
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
(3-phenyl-1,2-oxazol-5-yl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 37143786
(3R)-N-ethyl-1-(3-methylbutanoyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855475
1-cyclopentyl-N-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 110129865
(3R)-N,N-dimethyl-1-(5-methylpyrazine-2-carbonyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855549
ethyl (3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylate
CID 92592791
(3R)-1-(2-methoxybenzoyl)-N,N-dimethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855499
(3S)-1-(2-methoxybenzoyl)-N,N-dimethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855498

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 110129866) is 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cc(-c3ccccc3)no2)(C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BMKXKERREDBSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(25)24-12-9-21(15-24,20(26)23-10-5-6-11-23)14-18-13-19(22-27-18)17-7-3-2-4-8-17/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3.
What are the key properties of 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110129866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).