tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate

C20H28BrN3O4 — CID 108916782

IUPACtert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(27)22-13-18(26)24-10-8-16(9-11-24)23-17(25)12-14-4-6-15(21)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyVZZXIILHYRHFPN-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916782) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916782
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nametert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(27)22-13-18(26)24-10-8-16(9-11-24)23-17(25)12-14-4-6-15(21)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyVZZXIILHYRHFPN-UHFFFAOYSA-N
XLogP2.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108556444
tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916790
tert-butyl N-[2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916814
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]acetamide
CID 49348733
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carboxylate
CID 108558897
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558894
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 46558468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108916782) is tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is VZZXIILHYRHFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(27)22-13-18(26)24-10-8-16(9-11-24)23-17(25)12-14-4-6-15(21)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 454.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).