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

C20H27BrN2O5 — CID 46826831

IUPAC4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O5/c1-13(17(24)22-16-7-5-15(21)6-8-16)27-18(25)14-9-11-23(12-10-14)19(26)28-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)
InChIKeySGNMIEKMJAEUGX-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.97
Rot. Bonds4

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

4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 46826831) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID46826831
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Name4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O5/c1-13(17(24)22-16-7-5-15(21)6-8-16)27-18(25)14-9-11-23(12-10-14)19(26)28-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)
InChIKeySGNMIEKMJAEUGX-UHFFFAOYSA-N
XLogP3.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
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
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 55422887
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711462

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 46826831) is 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is CC(OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is SGNMIEKMJAEUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5/c1-13(17(24)22-16-7-5-15(21)6-8-16)27-18(25)14-9-11-23(12-10-14)19(26)28-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24).
What are the key properties of 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 455.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46826831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).