benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride

C20H27ClN4O4 — CID 140537885

IUPACbenzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)c1.Cl
InChIInChI=1S/C20H26N4O4.ClH/c1-2-27-19(25)17-12-22-24(13-17)10-8-18-14-23(11-9-21-18)20(26)28-15-16-6-4-3-5-7-16;/h3-7,12-13,18,21H,2,8-11,14-15H2,1H3;1H/t18-;/m1./s1
InChIKeyZHEMBAQZZOUWBX-GMUIIQOCSA-N
MW422.91 g/mol
LogP2.48
Rot. Bonds7

About benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride

benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 140537885) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID140537885
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Namebenzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)c1.Cl
InChIInChI=1S/C20H26N4O4.ClH/c1-2-27-19(25)17-12-22-24(13-17)10-8-18-14-23(11-9-21-18)20(26)28-15-16-6-4-3-5-7-16;/h3-7,12-13,18,21H,2,8-11,14-15H2,1H3;1H/t18-;/m1./s1
InChIKeyZHEMBAQZZOUWBX-GMUIIQOCSA-N
XLogP2.48
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
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CID 175550665
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1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
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1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
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benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
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CID 91254169

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride (CID 140537885) is benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)c1cnn(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)c1.Cl.
What is the InChIKey of benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is ZHEMBAQZZOUWBX-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H26N4O4.ClH/c1-2-27-19(25)17-12-22-24(13-17)10-8-18-14-23(11-9-21-18)20(26)28-15-16-6-4-3-5-7-16;/h3-7,12-13,18,21H,2,8-11,14-15H2,1H3;1H/t18-;/m1./s1.
What are the key properties of benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride?
benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 140537885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).