tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate

C19H26FN3O4 — CID 108916060

IUPACtert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H26FN3O4/c1-19(2,3)27-18(26)21-13-17(25)23-9-7-22(8-10-23)16(24)12-14-5-4-6-15(20)11-14/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,26)
InChIKeyXMSHAVCHMWUUIH-UHFFFAOYSA-N
MW379.43 g/mol
LogP1.56
Rot. Bonds4

About tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916060) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916060
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Nametert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H26FN3O4/c1-19(2,3)27-18(26)21-13-17(25)23-9-7-22(8-10-23)16(24)12-14-5-4-6-15(20)11-14/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,26)
InChIKeyXMSHAVCHMWUUIH-UHFFFAOYSA-N
XLogP1.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918902
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112991714
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[2-[2-[3-(3-fluorophenyl)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916262
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919003
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate
CID 55867962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 108916060) is tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XMSHAVCHMWUUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-19(2,3)27-18(26)21-13-17(25)23-9-7-22(8-10-23)16(24)12-14-5-4-6-15(20)11-14/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 379.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).