benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride

C20H24Cl2N2O3 — CID 140537907

IUPACbenzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1NCCN[C@@H]1CCOc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O3.ClH/c21-16-7-4-8-17(13-16)25-12-9-18-19(23-11-10-22-18)20(24)26-14-15-5-2-1-3-6-15;/h1-8,13,18-19,22-23H,9-12,14H2;1H/t18-,19?;/m1./s1
InChIKeyJWOINAYXBOXLAV-KIKMZWSBSA-N
MW411.33 g/mol
LogP3.20
Rot. Bonds7

About benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride

benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride (PubChem CID 140537907) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride
PubChem CID140537907
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Namebenzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1NCCN[C@@H]1CCOc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O3.ClH/c21-16-7-4-8-17(13-16)25-12-9-18-19(23-11-10-22-18)20(24)26-14-15-5-2-1-3-6-15;/h1-8,13,18-19,22-23H,9-12,14H2;1H/t18-,19?;/m1./s1
InChIKeyJWOINAYXBOXLAV-KIKMZWSBSA-N
XLogP3.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134392581
CID 131885829
CID 131885829
(2R,3R)-2-methyl-3-(2-phenoxyethyl)piperazine
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N-[2-(3-chlorophenoxy)ethyl]piperidine-2-carboxamide;hydrochloride
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CID 60665433
3-(3-chlorophenoxy)propanamide
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4-[(3-chlorophenoxy)methyl]benzohydrazide
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CID 46201175
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
N-[2-(3-chlorophenoxy)ethyl]-N,3-dimethylpiperidine-2-carboxamide
CID 107067634
benzyl (3S)-morpholine-3-carboxylate;hydrochloride
CID 46839500
benzyl (3R)-morpholine-3-carboxylate;hydrochloride
CID 46839509

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride?
The IUPAC name of benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride (CID 140537907) is benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)C1NCCN[C@@H]1CCOc1cccc(Cl)c1.
What is the InChIKey of benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride?
The InChIKey is JWOINAYXBOXLAV-KIKMZWSBSA-N. The full InChI is InChI=1S/C20H23ClN2O3.ClH/c21-16-7-4-8-17(13-16)25-12-9-18-19(23-11-10-22-18)20(24)26-14-15-5-2-1-3-6-15;/h1-8,13,18-19,22-23H,9-12,14H2;1H/t18-,19?;/m1./s1.
What are the key properties of benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride?
benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride has a molecular weight of 411.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 140537907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).