tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate

C24H30FN3O3 — CID 119040394

IUPACtert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccccn2)C(c2cccc(F)c2)C1
InChIInChI=1S/C24H30FN3O3/c1-24(2,3)31-23(30)27-14-15-28(21(17-27)18-8-6-9-19(25)16-18)22(29)12-7-11-20-10-4-5-13-26-20/h4-6,8-10,13,16,21H,7,11-12,14-15,17H2,1-3H3
InChIKeyJVAVVIAPCNKTKB-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate

tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate (PubChem CID 119040394) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate
PubChem CID119040394
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccccn2)C(c2cccc(F)c2)C1
InChIInChI=1S/C24H30FN3O3/c1-24(2,3)31-23(30)27-14-15-28(21(17-27)18-8-6-9-19(25)16-18)22(29)12-7-11-20-10-4-5-13-26-20/h4-6,8-10,13,16,21H,7,11-12,14-15,17H2,1-3H3
InChIKeyJVAVVIAPCNKTKB-UHFFFAOYSA-N
XLogP4.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 122152214
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
CID 100733823
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95321611
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-4-pyridin-2-ylbutan-1-one
CID 71993544
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 120736036
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate (CID 119040394) is tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccccn2)C(c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate?
The InChIKey is JVAVVIAPCNKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-24(2,3)31-23(30)27-14-15-28(21(17-27)18-8-6-9-19(25)16-18)22(29)12-7-11-20-10-4-5-13-26-20/h4-6,8-10,13,16,21H,7,11-12,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate?
tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 119040394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).