(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate

C21H26N2O3 — CID 69142437

IUPAC(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H26N2O3/c1-16-12-22-13-17(2)23(16)21(24)26-15-19-9-6-10-20(11-19)25-14-18-7-4-3-5-8-18/h3-11,16-17,22H,12-15H2,1-2H3/t16-,17+
InChIKeyQQFCXGZINVZMRS-CALCHBBNSA-N
MW354.45 g/mol
LogP3.58
Rot. Bonds5

About (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate

(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 69142437) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID69142437
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H26N2O3/c1-16-12-22-13-17(2)23(16)21(24)26-15-19-9-6-10-20(11-19)25-14-18-7-4-3-5-8-18/h3-11,16-17,22H,12-15H2,1-2H3/t16-,17+
InChIKeyQQFCXGZINVZMRS-CALCHBBNSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
CID 21021892
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
(5-ethoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219866
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007

Frequently Asked Questions

What is the IUPAC name of (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate (CID 69142437) is (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CNC[C@H](C)N1C(=O)OCc1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is QQFCXGZINVZMRS-CALCHBBNSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-12-22-13-17(2)23(16)21(24)26-15-19-9-6-10-20(11-19)25-14-18-7-4-3-5-8-18/h3-11,16-17,22H,12-15H2,1-2H3/t16-,17+.
What are the key properties of (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate?
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 69142437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).