tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate

C19H23ClFN3O2 — CID 91521437

IUPACtert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cccc(F)c2c1Cl
InChIInChI=1S/C19H23ClFN3O2/c1-12-16(20)15-13(21)6-5-7-14(15)22-17(12)23-8-10-24(11-9-23)18(25)26-19(2,3)4/h5-7H,8-11H2,1-4H3
InChIKeyXBOPTPYEGJGKDY-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate (PubChem CID 91521437) has the molecular formula C19H23ClFN3O2 and a molecular weight of 379.86 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate
PubChem CID91521437
Molecular FormulaC19H23ClFN3O2
Molecular Weight379.86 g/mol
Exact Mass379.15
IUPAC Nametert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cccc(F)c2c1Cl
InChIInChI=1S/C19H23ClFN3O2/c1-12-16(20)15-13(21)6-5-7-14(15)22-17(12)23-8-10-24(11-9-23)18(25)26-19(2,3)4/h5-7H,8-11H2,1-4H3
InChIKeyXBOPTPYEGJGKDY-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate (CID 91521437) is tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cccc(F)c2c1Cl.
What is the InChIKey of tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
The InChIKey is XBOPTPYEGJGKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O2/c1-12-16(20)15-13(21)6-5-7-14(15)22-17(12)23-8-10-24(11-9-23)18(25)26-19(2,3)4/h5-7H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate has a molecular weight of 379.86 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-5-fluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 91521437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).