benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate

C21H23FN2O3 — CID 110366473

IUPACbenzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)ccc1F
InChIInChI=1S/C21H23FN2O3/c1-16-13-18(7-8-19(16)22)20(25)14-23-9-11-24(12-10-23)21(26)27-15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKCEFYWWXJGPYGP-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.27
Rot. Bonds5

About benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate

benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 110366473) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID110366473
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)ccc1F
InChIInChI=1S/C21H23FN2O3/c1-16-13-18(7-8-19(16)22)20(25)14-23-9-11-24(12-10-23)21(26)27-15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKCEFYWWXJGPYGP-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366424
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366487
benzyl aziridine-1-carboxylate;silane
CID 158496499
phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366545
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110659115
potassium trifluoro-[3-(4-phenylmethoxycarbonylpiperazin-1-yl)prop-1-en-2-yl]boranuide
CID 56655989
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 110366473) is benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate is Cc1cc(C(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)ccc1F.
What is the InChIKey of benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is KCEFYWWXJGPYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-16-13-18(7-8-19(16)22)20(25)14-23-9-11-24(12-10-23)21(26)27-15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 110366473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).