tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate

C20H29FN2O4 — CID 156555947

IUPACtert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)CC(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C20H29FN2O4/c1-14-13-22(10-11-23(14)19(25)27-20(2,3)4)17(12-18(24)26-5)15-6-8-16(21)9-7-15/h6-9,14,17H,10-13H2,1-5H3
InChIKeyOYTQPVYMZWYLSU-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate (PubChem CID 156555947) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate
PubChem CID156555947
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)CC(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C20H29FN2O4/c1-14-13-22(10-11-23(14)19(25)27-20(2,3)4)17(12-18(24)26-5)15-6-8-16(21)9-7-15/h6-9,14,17H,10-13H2,1-5H3
InChIKeyOYTQPVYMZWYLSU-UHFFFAOYSA-N
XLogP3.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate (CID 156555947) is tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate is COC(=O)CC(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OYTQPVYMZWYLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-14-13-22(10-11-23(14)19(25)27-20(2,3)4)17(12-18(24)26-5)15-6-8-16(21)9-7-15/h6-9,14,17H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156555947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).