1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate

C16H22N2O4 — CID 141178625

IUPAC1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-3-21-15(19)14-11-17(2)9-10-18(14)16(20)22-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-/m0/s1
InChIKeyHRGBCXVJMWAXKS-AWEZNQCLSA-N
MW306.36 g/mol
LogP1.50
Rot. Bonds4

About 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate (PubChem CID 141178625) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
PubChem CID141178625
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-3-21-15(19)14-11-17(2)9-10-18(14)16(20)22-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-/m0/s1
InChIKeyHRGBCXVJMWAXKS-AWEZNQCLSA-N
XLogP1.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 158494761
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate (CID 141178625) is 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CN(C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate?
The InChIKey is HRGBCXVJMWAXKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-21-15(19)14-11-17(2)9-10-18(14)16(20)22-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate is sourced from PubChem (CID 141178625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).