tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate

C21H29FN4O2 — CID 66633024

IUPACtert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(N)c1cc2ccc(F)cc2nc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29FN4O2/c1-14(23)17-11-15-5-6-16(22)12-18(15)24-19(17)13-25-7-9-26(10-8-25)20(27)28-21(2,3)4/h5-6,11-12,14H,7-10,13,23H2,1-4H3
InChIKeyRTLJJPFROUIPHQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 66633024) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID66633024
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Nametert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(N)c1cc2ccc(F)cc2nc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29FN4O2/c1-14(23)17-11-15-5-6-16(22)12-18(15)24-19(17)13-25-7-9-26(10-8-25)20(27)28-21(2,3)4/h5-6,11-12,14H,7-10,13,23H2,1-4H3
InChIKeyRTLJJPFROUIPHQ-UHFFFAOYSA-N
XLogP3.45
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate (CID 66633024) is tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate is CC(N)c1cc2ccc(F)cc2nc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RTLJJPFROUIPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14(23)17-11-15-5-6-16(22)12-18(15)24-19(17)13-25-7-9-26(10-8-25)20(27)28-21(2,3)4/h5-6,11-12,14H,7-10,13,23H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66633024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).