tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

C30H41BrN2O4 — CID 68852901

IUPACtert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(c2ccc(OCc3ccccc3)c(Br)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H41BrN2O4/c1-28(2,3)37-27(34)32-17-19-33(20-18-32)29(4,30(35)15-9-6-10-16-30)24-13-14-26(25(31)21-24)36-22-23-11-7-5-8-12-23/h5,7-8,11-14,21,35H,6,9-10,15-20,22H2,1-4H3
InChIKeyGMOITTKBMUXETM-UHFFFAOYSA-N
MW573.57 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (PubChem CID 68852901) has the molecular formula C30H41BrN2O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
PubChem CID68852901
Molecular FormulaC30H41BrN2O4
Molecular Weight573.57 g/mol
Exact Mass572.22
IUPAC Nametert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(c2ccc(OCc3ccccc3)c(Br)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H41BrN2O4/c1-28(2,3)37-27(34)32-17-19-33(20-18-32)29(4,30(35)15-9-6-10-16-30)24-13-14-26(25(31)21-24)36-22-23-11-7-5-8-12-23/h5,7-8,11-14,21,35H,6,9-10,15-20,22H2,1-4H3
InChIKeyGMOITTKBMUXETM-UHFFFAOYSA-N
XLogP6.49
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate 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-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (CID 68852901) is tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C)(c2ccc(OCc3ccccc3)c(Br)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The InChIKey is GMOITTKBMUXETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN2O4/c1-28(2,3)37-27(34)32-17-19-33(20-18-32)29(4,30(35)15-9-6-10-16-30)24-13-14-26(25(31)21-24)36-22-23-11-7-5-8-12-23/h5,7-8,11-14,21,35H,6,9-10,15-20,22H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68852901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).