benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

C18H20FN3O2 — CID 24938727

IUPACbenzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
SMILESNc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C18H20FN3O2/c19-16-12-15(20)6-7-17(16)21-8-10-22(11-9-21)18(23)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,20H2
InChIKeyYTVMYPRTIVKCLI-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.87
Rot. Bonds3

About benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 24938727) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID24938727
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Namebenzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
SMILESNc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C18H20FN3O2/c19-16-12-15(20)6-7-17(16)21-8-10-22(11-9-21)18(23)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,20H2
InChIKeyYTVMYPRTIVKCLI-UHFFFAOYSA-N
XLogP2.87
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
CID 70652624
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
CID 70653086
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate (CID 24938727) is benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate is Nc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1.
What is the InChIKey of benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is YTVMYPRTIVKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-16-12-15(20)6-7-17(16)21-8-10-22(11-9-21)18(23)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,20H2.
What are the key properties of benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate?
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 24938727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).