[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate

C25H30N2O4 — CID 8940347

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H30N2O4/c1-16-8-5-6-11-21(16)24(29)27-14-12-20(13-15-27)25(30)31-19(4)23(28)26-22-17(2)9-7-10-18(22)3/h5-11,19-20H,12-15H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyRBLMJQYPLCNIPP-IBGZPJMESA-N
MW422.53 g/mol
LogP4.03
Rot. Bonds5

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate (PubChem CID 8940347) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
PubChem CID8940347
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H30N2O4/c1-16-8-5-6-11-21(16)24(29)27-14-12-20(13-15-27)25(30)31-19(4)23(28)26-22-17(2)9-7-10-18(22)3/h5-11,19-20H,12-15H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyRBLMJQYPLCNIPP-IBGZPJMESA-N
XLogP4.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739831
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739901
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695758
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 46621333
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320851
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
N-(2,6-dimethylphenyl)-1-(2-methoxybenzoyl)piperidine-4-carboxamide
CID 113006521
N-(2,6-dimethylphenyl)-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019038
[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678
methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate (CID 8940347) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate is Cc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The InChIKey is RBLMJQYPLCNIPP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-8-5-6-11-21(16)24(29)27-14-12-20(13-15-27)25(30)31-19(4)23(28)26-22-17(2)9-7-10-18(22)3/h5-11,19-20H,12-15H2,1-4H3,(H,26,28)/t19-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8940347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).