benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate

C22H25FN2O3 — CID 110352237

IUPACbenzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(Cc1ccccc1F)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H25FN2O3/c1-17(15-19-9-5-6-10-20(19)23)21(26)24-11-13-25(14-12-24)22(27)28-16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
InChIKeyMARFXIGSDSEOLR-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.49
Rot. Bonds5

About benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate

benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 110352237) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID110352237
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namebenzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(Cc1ccccc1F)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H25FN2O3/c1-17(15-19-9-5-6-10-20(19)23)21(26)24-11-13-25(14-12-24)22(27)28-16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
InChIKeyMARFXIGSDSEOLR-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 23014453
benzyl aziridine-1-carboxylate;silane
CID 158496499
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537
benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
CID 59470746
(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate
CID 174474103
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982
3-(2-fluorophenyl)-2-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546479
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
3-(2-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 71857988
1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352245

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate (CID 110352237) is benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate is CC(Cc1ccccc1F)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is MARFXIGSDSEOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-17(15-19-9-5-6-10-20(19)23)21(26)24-11-13-25(14-12-24)22(27)28-16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3.
What are the key properties of benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110352237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).