1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate

C22H32N2O5 — CID 8998710

IUPAC1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C22H32N2O5/c1-14-7-8-18(15(2)13-14)23-19(25)16(3)28-20(26)17-9-11-24(12-10-17)21(27)29-22(4,5)6/h7-8,13,16-17H,9-12H2,1-6H3,(H,23,25)/t16-/m1/s1
InChIKeyKEUDNSASUUINOW-MRXNPFEDSA-N
MW404.51 g/mol
LogP3.82
Rot. Bonds4

About 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (PubChem CID 8998710) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
PubChem CID8998710
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C22H32N2O5/c1-14-7-8-18(15(2)13-14)23-19(25)16(3)28-20(26)17-9-11-24(12-10-17)21(27)29-22(4,5)6/h7-8,13,16-17H,9-12H2,1-6H3,(H,23,25)/t16-/m1/s1
InChIKeyKEUDNSASUUINOW-MRXNPFEDSA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 55422887
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953122
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (CID 8998710) is 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The InChIKey is KEUDNSASUUINOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14-7-8-18(15(2)13-14)23-19(25)16(3)28-20(26)17-9-11-24(12-10-17)21(27)29-22(4,5)6/h7-8,13,16-17H,9-12H2,1-6H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8998710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).