benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate

C21H23FN2O2 — CID 171770647

IUPACbenzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(F)cc2)C(C2CC2)C1
InChIInChI=1S/C21H23FN2O2/c22-18-8-10-19(11-9-18)24-13-12-23(14-20(24)17-6-7-17)21(25)26-15-16-4-2-1-3-5-16/h1-5,8-11,17,20H,6-7,12-15H2
InChIKeyAOTLZAMJTKUGLG-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.06
Rot. Bonds4

About benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate

benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 171770647) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
PubChem CID171770647
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Namebenzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(F)cc2)C(C2CC2)C1
InChIInChI=1S/C21H23FN2O2/c22-18-8-10-19(11-9-18)24-13-12-23(14-20(24)17-6-7-17)21(25)26-15-16-4-2-1-3-5-16/h1-5,8-11,17,20H,6-7,12-15H2
InChIKeyAOTLZAMJTKUGLG-UHFFFAOYSA-N
XLogP4.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 130472055
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
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CID 56856547
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
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CID 54056276
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CID 118230294
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
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benzyl aziridine-1-carboxylate;silane
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benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
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benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate (CID 171770647) is benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(F)cc2)C(C2CC2)C1.
What is the InChIKey of benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is AOTLZAMJTKUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-18-8-10-19(11-9-18)24-13-12-23(14-20(24)17-6-7-17)21(25)26-15-16-4-2-1-3-5-16/h1-5,8-11,17,20H,6-7,12-15H2.
What are the key properties of benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate?
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 171770647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).