tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

C23H36N2O4 — CID 25224206

IUPACtert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)C(C)(C)c1ccc(CN2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1
InChIInChI=1S/C23H36N2O4/c1-16-13-24(14-17(2)25(16)21(27)29-22(3,4)5)15-18-9-11-19(12-10-18)23(6,7)20(26)28-8/h9-12,16-17H,13-15H2,1-8H3/t16-,17+
InChIKeyCTYYXMAAFRPPCX-CALCHBBNSA-N
MW404.55 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 25224206) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID25224206
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)C(C)(C)c1ccc(CN2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1
InChIInChI=1S/C23H36N2O4/c1-16-13-24(14-17(2)25(16)21(27)29-22(3,4)5)15-18-9-11-19(12-10-18)23(6,7)20(26)28-8/h9-12,16-17H,13-15H2,1-8H3/t16-,17+
InChIKeyCTYYXMAAFRPPCX-CALCHBBNSA-N
XLogP3.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
CID 88862536
[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 68733520
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
4-[[4-(2,2-dimethylpropanoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269624
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
CID 69085600
tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
CID 91506773
tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
CID 121316996

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (CID 25224206) is tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is COC(=O)C(C)(C)c1ccc(CN2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1.
What is the InChIKey of tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is CTYYXMAAFRPPCX-CALCHBBNSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-16-13-24(14-17(2)25(16)21(27)29-22(3,4)5)15-18-9-11-19(12-10-18)23(6,7)20(26)28-8/h9-12,16-17H,13-15H2,1-8H3/t16-,17+.
What are the key properties of tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 25224206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).