[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C22H30N2O5 — CID 9059439

IUPAC[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H30N2O5/c1-14(25)17-8-6-7-9-18(17)23-19(26)15(2)29-20(27)16-10-12-24(13-11-16)21(28)22(3,4)5/h6-9,15-16H,10-13H2,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyHOYAKYZQYDJZGB-HNNXBMFYSA-N
MW402.49 g/mol
LogP3.04
Rot. Bonds5

About [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 9059439) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID9059439
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H30N2O5/c1-14(25)17-8-6-7-9-18(17)23-19(26)15(2)29-20(27)16-10-12-24(13-11-16)21(28)22(3,4)5/h6-9,15-16H,10-13H2,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyHOYAKYZQYDJZGB-HNNXBMFYSA-N
XLogP3.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711462
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059374
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 8569468
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739901
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 9059439) is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is HOYAKYZQYDJZGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-14(25)17-8-6-7-9-18(17)23-19(26)15(2)29-20(27)16-10-12-24(13-11-16)21(28)22(3,4)5/h6-9,15-16H,10-13H2,1-5H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 9059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).