benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate

C18H25N5O3 — CID 90878457

IUPACbenzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCn2cc(CCO)nn2)C1
InChIInChI=1S/C18H25N5O3/c24-11-7-17-13-23(21-20-17)9-6-16-12-22(10-8-19-16)18(25)26-14-15-4-2-1-3-5-15/h1-5,13,16,19,24H,6-12,14H2/t16-/m1/s1
InChIKeyHURFHPXKMMCWOO-MRXNPFEDSA-N
MW359.43 g/mol
LogP0.81
Rot. Bonds7

About benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 90878457) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID90878457
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Namebenzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCn2cc(CCO)nn2)C1
InChIInChI=1S/C18H25N5O3/c24-11-7-17-13-23(21-20-17)9-6-16-12-22(10-8-19-16)18(25)26-14-15-4-2-1-3-5-15/h1-5,13,16,19,24H,6-12,14H2/t16-/m1/s1
InChIKeyHURFHPXKMMCWOO-MRXNPFEDSA-N
XLogP0.81
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91470476
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
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CID 45072616
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
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CID 91254169
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537866
benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate
CID 91207665
benzyl (3R)-3-propan-2-ylpiperazine-1-carboxylate
CID 45072623
benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
CID 177261956

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate (CID 90878457) is benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN[C@H](CCn2cc(CCO)nn2)C1.
What is the InChIKey of benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is HURFHPXKMMCWOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-11-7-17-13-23(21-20-17)9-6-16-12-22(10-8-19-16)18(25)26-14-15-4-2-1-3-5-15/h1-5,13,16,19,24H,6-12,14H2/t16-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90878457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).