tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate

C16H23FN2O2 — CID 166723804

IUPACtert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cccc(F)c1
InChIInChI=1S/C16H23FN2O2/c1-12-11-18(15(20)21-16(2,3)4)8-9-19(12)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyUCNHHAADGQTYTI-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 166723804) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
PubChem CID166723804
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cccc(F)c1
InChIInChI=1S/C16H23FN2O2/c1-12-11-18(15(20)21-16(2,3)4)8-9-19(12)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyUCNHHAADGQTYTI-UHFFFAOYSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580631
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate
CID 174993163
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate (CID 166723804) is tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is UCNHHAADGQTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-12-11-18(15(20)21-16(2,3)4)8-9-19(12)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166723804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).