tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate

C18H25FN2O4 — CID 171906086

IUPACtert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCc1cc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1O
InChIInChI=1S/C18H25FN2O4/c1-11-8-14(19)13(9-15(11)22)16(23)21-7-6-20(10-12(21)2)17(24)25-18(3,4)5/h8-9,12,22H,6-7,10H2,1-5H3
InChIKeySMGVFHBAXGAIGI-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 171906086) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
PubChem CID171906086
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCc1cc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1O
InChIInChI=1S/C18H25FN2O4/c1-11-8-14(19)13(9-15(11)22)16(23)21-7-6-20(10-12(21)2)17(24)25-18(3,4)5/h8-9,12,22H,6-7,10H2,1-5H3
InChIKeySMGVFHBAXGAIGI-UHFFFAOYSA-N
XLogP2.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171037729
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
CID 171905736
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]carbamate
CID 171905751
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate (CID 171906086) is tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate is Cc1cc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1O.
What is the InChIKey of tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is SMGVFHBAXGAIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-11-8-14(19)13(9-15(11)22)16(23)21-7-6-20(10-12(21)2)17(24)25-18(3,4)5/h8-9,12,22H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171906086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).