[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate

C20H22BrN3O5 — CID 24604179

IUPAC[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(NC(=O)C(C)OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)on1
InChIInChI=1S/C20H22BrN3O5/c1-12-11-17(29-23-12)22-18(25)13(2)28-20(27)15-7-9-24(10-8-15)19(26)14-3-5-16(21)6-4-14/h3-6,11,13,15H,7-10H2,1-2H3,(H,22,25)
InChIKeyOAHVHRHDSYSCTG-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.17
Rot. Bonds5

About [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate (PubChem CID 24604179) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
PubChem CID24604179
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(NC(=O)C(C)OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)on1
InChIInChI=1S/C20H22BrN3O5/c1-12-11-17(29-23-12)22-18(25)13(2)28-20(27)15-7-9-24(10-8-15)19(26)14-3-5-16(21)6-4-14/h3-6,11,13,15H,7-10H2,1-2H3,(H,22,25)
InChIKeyOAHVHRHDSYSCTG-UHFFFAOYSA-N
XLogP3.17
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 8923429
[(2R)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 26037244
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695758
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695903
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55420124
[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 46819320

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate (CID 24604179) is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate is Cc1cc(NC(=O)C(C)OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)on1.
What is the InChIKey of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The InChIKey is OAHVHRHDSYSCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-12-11-17(29-23-12)22-18(25)13(2)28-20(27)15-7-9-24(10-8-15)19(26)14-3-5-16(21)6-4-14/h3-6,11,13,15H,7-10H2,1-2H3,(H,22,25).
What are the key properties of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate has a molecular weight of 464.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 24604179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).