benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride

C13H19ClN2O3 — CID 45072579

IUPACbenzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCNC[C@H]1CO
InChIInChI=1S/C13H18N2O3.ClH/c16-9-12-8-14-6-7-15(12)13(17)18-10-11-4-2-1-3-5-11;/h1-5,12,14,16H,6-10H2;1H/t12-;/m0./s1
InChIKeyQZXGMZXWHWGKHR-YDALLXLXSA-N
MW286.76 g/mol
LogP1.01
Rot. Bonds3

About benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride

benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 45072579) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
PubChem CID45072579
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namebenzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCNC[C@H]1CO
InChIInChI=1S/C13H18N2O3.ClH/c16-9-12-8-14-6-7-15(12)13(17)18-10-11-4-2-1-3-5-11;/h1-5,12,14,16H,6-10H2;1H/t12-;/m0./s1
InChIKeyQZXGMZXWHWGKHR-YDALLXLXSA-N
XLogP1.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
prop-2-enyl 2-benzylpiperazine-1-carboxylate
CID 82245927
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 86222752
benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 67355838
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
benzyl 2,3-dimethylpiperazine-1-carboxylate
CID 66936127

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride (CID 45072579) is benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1CCNC[C@H]1CO.
What is the InChIKey of benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is QZXGMZXWHWGKHR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c16-9-12-8-14-6-7-15(12)13(17)18-10-11-4-2-1-3-5-11;/h1-5,12,14,16H,6-10H2;1H/t12-;/m0./s1.
What are the key properties of benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride?
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).