4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate

C20H28BrNO5 — CID 155385231

IUPAC4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
SMILESCCC1(C(=O)OC(O)c2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrNO5/c1-5-20(10-12-22(13-11-20)18(25)27-19(2,3)4)17(24)26-16(23)14-8-6-7-9-15(14)21/h6-9,16,23H,5,10-13H2,1-4H3
InChIKeySZBKJLRRFSLHIY-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.41
Rot. Bonds4

About 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate

4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate (PubChem CID 155385231) has the molecular formula C20H28BrNO5 and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
PubChem CID155385231
Molecular FormulaC20H28BrNO5
Molecular Weight442.35 g/mol
Exact Mass441.12
IUPAC Name4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
SMILESCCC1(C(=O)OC(O)c2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrNO5/c1-5-20(10-12-22(13-11-20)18(25)27-19(2,3)4)17(24)26-16(23)14-8-6-7-9-15(14)21/h6-9,16,23H,5,10-13H2,1-4H3
InChIKeySZBKJLRRFSLHIY-UHFFFAOYSA-N
XLogP4.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-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

tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
1-O-tert-butyl 4-O-[(6-methoxy-3-pyridinyl)methyl] 4-ethylpiperidine-1,4-dicarboxylate
CID 175395425
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate (CID 155385231) is 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate is CCC1(C(=O)OC(O)c2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate?
The InChIKey is SZBKJLRRFSLHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO5/c1-5-20(10-12-22(13-11-20)18(25)27-19(2,3)4)17(24)26-16(23)14-8-6-7-9-15(14)21/h6-9,16,23H,5,10-13H2,1-4H3.
What are the key properties of 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate?
4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate has a molecular weight of 442.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 155385231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).