tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate

C16H24FN3O2 — CID 20785711

IUPACtert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN)cc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-12(11-18)10-13(14)17/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyRKPOSFCQCMOLPM-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 20785711) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID20785711
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN)cc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-12(11-18)10-13(14)17/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyRKPOSFCQCMOLPM-UHFFFAOYSA-N
XLogP2.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate (CID 20785711) is tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CN)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is RKPOSFCQCMOLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-12(11-18)10-13(14)17/h4-5,10H,6-9,11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20785711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).