[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

C22H30N2O4 — CID 55320851

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)C2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIInChI=1S/C22H30N2O4/c1-13-11-14(2)19(15(3)12-13)23-20(25)16(4)28-22(27)18-7-9-24(10-8-18)21(26)17-5-6-17/h11-12,16-18H,5-10H2,1-4H3,(H,23,25)
InChIKeyWUTZPKKMHKVLOC-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.13
Rot. Bonds5

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (PubChem CID 55320851) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
PubChem CID55320851
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)C2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIInChI=1S/C22H30N2O4/c1-13-11-14(2)19(15(3)12-13)23-20(25)16(4)28-22(27)18-7-9-24(10-8-18)21(26)17-5-6-17/h11-12,16-18H,5-10H2,1-4H3,(H,23,25)
InChIKeyWUTZPKKMHKVLOC-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 8940347
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 31856768
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739831
4-(4-methylpiperazine-1-carbonyl)-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 109147427
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695758
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
1-(2-methylpropanoyl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 31697184
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (CID 55320851) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is Cc1cc(C)c(NC(=O)C(C)OC(=O)C2CCN(C(=O)C3CC3)CC2)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The InChIKey is WUTZPKKMHKVLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-13-11-14(2)19(15(3)12-13)23-20(25)16(4)28-22(27)18-7-9-24(10-8-18)21(26)17-5-6-17/h11-12,16-18H,5-10H2,1-4H3,(H,23,25).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55320851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).