tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate

C20H28BrNO4 — CID 121454620

IUPACtert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(c1ccc(Br)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrNO4/c1-5-25-18(23)17(14-6-8-16(21)9-7-14)15-10-12-22(13-11-15)19(24)26-20(2,3)4/h6-9,15,17H,5,10-13H2,1-4H3
InChIKeyNLOHUTWAVJHGPJ-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 121454620) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID121454620
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Nametert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(c1ccc(Br)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrNO4/c1-5-25-18(23)17(14-6-8-16(21)9-7-14)15-10-12-22(13-11-15)19(24)26-20(2,3)4/h6-9,15,17H,5,10-13H2,1-4H3
InChIKeyNLOHUTWAVJHGPJ-UHFFFAOYSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate (CID 121454620) is tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate is CCOC(=O)C(c1ccc(Br)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is NLOHUTWAVJHGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-5-25-18(23)17(14-6-8-16(21)9-7-14)15-10-12-22(13-11-15)19(24)26-20(2,3)4/h6-9,15,17H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 121454620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).