tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate

C21H25FN2O2 — CID 174578129

IUPACtert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H25FN2O2/c1-21(2,3)26-20(25)24-12-11-23-14-19(24)16-9-10-17(18(22)13-16)15-7-5-4-6-8-15/h4-10,13,19,23H,11-12,14H2,1-3H3
InChIKeyVZAGHQIZJYWOGE-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate

tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate (PubChem CID 174578129) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
PubChem CID174578129
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nametert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H25FN2O2/c1-21(2,3)26-20(25)24-12-11-23-14-19(24)16-9-10-17(18(22)13-16)15-7-5-4-6-8-15/h4-10,13,19,23H,11-12,14H2,1-3H3
InChIKeyVZAGHQIZJYWOGE-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl (2S)-2-(2-phenylethenyl)piperazine-1-carboxylate
CID 174681084
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 54172501
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone
CID 70137134
tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 90241745
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176897650
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate (CID 174578129) is tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate?
The InChIKey is VZAGHQIZJYWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-21(2,3)26-20(25)24-12-11-23-14-19(24)16-9-10-17(18(22)13-16)15-7-5-4-6-8-15/h4-10,13,19,23H,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate?
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 174578129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).