[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C21H28FN3O5 — CID 55420124

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C21H28FN3O5/c1-13(17(26)23-20(29)24-21(2,3)4)30-19(28)15-9-11-25(12-10-15)18(27)14-5-7-16(22)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H2,23,24,26,29)
InChIKeyZMVHEPFGKVMTLA-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.23
Rot. Bonds4

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 55420124) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID55420124
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C21H28FN3O5/c1-13(17(26)23-20(29)24-21(2,3)4)30-19(28)15-9-11-25(12-10-15)18(27)14-5-7-16(22)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H2,23,24,26,29)
InChIKeyZMVHEPFGKVMTLA-UHFFFAOYSA-N
XLogP2.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508380
[(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
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635136
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635137
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695758

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 55420124) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is ZMVHEPFGKVMTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-13(17(26)23-20(29)24-21(2,3)4)30-19(28)15-9-11-25(12-10-15)18(27)14-5-7-16(22)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H2,23,24,26,29).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 55420124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).