1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate

C20H26Cl2N2O5 — CID 55443163

IUPAC1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
SMILESCC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N2O5/c1-12(17(25)23-16-8-7-14(21)10-15(16)22)28-18(26)13-6-5-9-24(11-13)19(27)29-20(2,3)4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,25)
InChIKeyDIEWNPYOZKNXFX-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.51
Rot. Bonds4

About 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate (PubChem CID 55443163) has the molecular formula C20H26Cl2N2O5 and a molecular weight of 445.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
PubChem CID55443163
Molecular FormulaC20H26Cl2N2O5
Molecular Weight445.34 g/mol
Exact Mass444.12
IUPAC Name1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
SMILESCC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N2O5/c1-12(17(25)23-16-8-7-14(21)10-15(16)22)28-18(26)13-6-5-9-24(11-13)19(27)29-20(2,3)4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,25)
InChIKeyDIEWNPYOZKNXFX-UHFFFAOYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55994853
1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate
CID 55443327
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
1-O-tert-butyl 3-O-[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 43034090
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
CID 42960158
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167074
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate (CID 55443163) is 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate is CC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate?
The InChIKey is DIEWNPYOZKNXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O5/c1-12(17(25)23-16-8-7-14(21)10-15(16)22)28-18(26)13-6-5-9-24(11-13)19(27)29-20(2,3)4/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,25).
What are the key properties of 1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate has a molecular weight of 445.34 g/mol, XLogP of 4.51, 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 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55443163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).