tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate

C26H42N2O3 — CID 68976025

IUPACtert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C26H42N2O3/c1-24(2,3)31-23(29)28-13-11-27(12-14-28)22-15-20(30-8)9-10-21(22)19-16-25(4,5)18-26(6,7)17-19/h9-10,15,19H,11-14,16-18H2,1-8H3
InChIKeyVSTDTYDHXDPTFG-UHFFFAOYSA-N
MW430.63 g/mol
LogP6.07
Rot. Bonds3

About tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate (PubChem CID 68976025) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
PubChem CID68976025
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Nametert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C26H42N2O3/c1-24(2,3)31-23(29)28-13-11-27(12-14-28)22-15-20(30-8)9-10-21(22)19-16-25(4,5)18-26(6,7)17-19/h9-10,15,19H,11-14,16-18H2,1-8H3
InChIKeyVSTDTYDHXDPTFG-UHFFFAOYSA-N
XLogP6.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 58767857
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141674
tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769427
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83764036
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
1-[4-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142849
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate (CID 68976025) is tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate is COc1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The InChIKey is VSTDTYDHXDPTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-24(2,3)31-23(29)28-13-11-27(12-14-28)22-15-20(30-8)9-10-21(22)19-16-25(4,5)18-26(6,7)17-19/h9-10,15,19H,11-14,16-18H2,1-8H3.
What are the key properties of tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate has a molecular weight of 430.63 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 68976025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).