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

C20H28FN3O4 — CID 108918902

IUPACtert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(27)22-8-7-17(25)23-9-11-24(12-10-23)18(26)14-15-5-4-6-16(21)13-15/h4-6,13H,7-12,14H2,1-3H3,(H,22,27)
InChIKeyBQKWBJCEFJVZFJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.95
Rot. Bonds5

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

tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108918902) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID108918902
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nametert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(27)22-8-7-17(25)23-9-11-24(12-10-23)18(26)14-15-5-4-6-16(21)13-15/h4-6,13H,7-12,14H2,1-3H3,(H,22,27)
InChIKeyBQKWBJCEFJVZFJ-UHFFFAOYSA-N
XLogP1.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919003
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
3-(2-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666015
tert-butyl N-[2-[2-[3-(3-fluorophenyl)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate (CID 108918902) is tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is BQKWBJCEFJVZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-20(2,3)28-19(27)22-8-7-17(25)23-9-11-24(12-10-23)18(26)14-15-5-4-6-16(21)13-15/h4-6,13H,7-12,14H2,1-3H3,(H,22,27).
What are the key properties of tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 393.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108918902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).