1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride

C14H19ClN2O4 — CID 45072570

IUPAC1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1.Cl
InChIInChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11;/h2-6,12,15H,7-10H2,1H3;1H/t12-;/m0./s1
InChIKeyKBTDRWBNFLCGPG-YDALLXLXSA-N
MW314.77 g/mol
LogP1.19
Rot. Bonds3

About 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride

1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride (PubChem CID 45072570) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
PubChem CID45072570
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1.Cl
InChIInChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11;/h2-6,12,15H,7-10H2,1H3;1H/t12-;/m0./s1
InChIKeyKBTDRWBNFLCGPG-YDALLXLXSA-N
XLogP1.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl (3R)-3-propan-2-ylpiperazine-1-carboxylate
CID 45072623
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
CID 177261956
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride (CID 45072570) is 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride is COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1.Cl.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride?
The InChIKey is KBTDRWBNFLCGPG-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11;/h2-6,12,15H,7-10H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride?
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 45072570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).