benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate

C21H28N4O4 — CID 91470476

IUPACbenzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C21H28N4O4/c1-3-28-20(26)19-13-16(2)23-25(19)11-9-18-14-24(12-10-22-18)21(27)29-15-17-7-5-4-6-8-17/h4-8,13,18,22H,3,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyDIEQSRBTDYWPRF-GOSISDBHSA-N
MW400.48 g/mol
LogP2.37
Rot. Bonds7

About benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 91470476) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID91470476
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namebenzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C21H28N4O4/c1-3-28-20(26)19-13-16(2)23-25(19)11-9-18-14-24(12-10-22-18)21(27)29-15-17-7-5-4-6-8-17/h4-8,13,18,22H,3,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyDIEQSRBTDYWPRF-GOSISDBHSA-N
XLogP2.37
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537885
benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate
CID 90878457
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 91394380
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 90712057
benzyl (3R)-3-[2-(3-fluoro-4-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 91409974

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate (CID 91470476) is benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate is CCOC(=O)c1cc(C)nn1CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is DIEQSRBTDYWPRF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-28-20(26)19-13-16(2)23-25(19)11-9-18-14-24(12-10-22-18)21(27)29-15-17-7-5-4-6-8-17/h4-8,13,18,22H,3,9-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.37, 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-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91470476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).