tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

C30H41BrN2O4 — CID 68852906

IUPACtert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2ccc(OCc3ccccc3)c(Br)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H41BrN2O4/c1-29(2,3)37-28(34)33-18-16-32(17-19-33)21-25(30(35)14-8-5-9-15-30)24-12-13-27(26(31)20-24)36-22-23-10-6-4-7-11-23/h4,6-7,10-13,20,25,35H,5,8-9,14-19,21-22H2,1-3H3
InChIKeyAPJDPJZSAGWKTI-UHFFFAOYSA-N
MW573.57 g/mol
LogP6.36
Rot. Bonds7

About tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (PubChem CID 68852906) has the molecular formula C30H41BrN2O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
PubChem CID68852906
Molecular FormulaC30H41BrN2O4
Molecular Weight573.57 g/mol
Exact Mass572.22
IUPAC Nametert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2ccc(OCc3ccccc3)c(Br)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H41BrN2O4/c1-29(2,3)37-28(34)33-18-16-32(17-19-33)21-25(30(35)14-8-5-9-15-30)24-12-13-27(26(31)20-24)36-22-23-10-6-4-7-11-23/h4,6-7,10-13,20,25,35H,5,8-9,14-19,21-22H2,1-3H3
InChIKeyAPJDPJZSAGWKTI-UHFFFAOYSA-N
XLogP6.36
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852901
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 11442112
tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68854042
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
1-[1-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68855014
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72748836
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11202867
4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 91024951
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (CID 68852906) is tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(c2ccc(OCc3ccccc3)c(Br)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The InChIKey is APJDPJZSAGWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN2O4/c1-29(2,3)37-28(34)33-18-16-32(17-19-33)21-25(30(35)14-8-5-9-15-30)24-12-13-27(26(31)20-24)36-22-23-10-6-4-7-11-23/h4,6-7,10-13,20,25,35H,5,8-9,14-19,21-22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68852906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).