tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate

C18H26FN3O4 — CID 177274300

IUPACtert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(F)c(CC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)n1
InChIInChI=1S/C18H26FN3O4/c1-18(2,3)26-17(24)22-10-9-20-12(11-22)5-7-14-13(19)6-8-15(21-14)16(23)25-4/h6,8,12,20H,5,7,9-11H2,1-4H3/t12-/m1/s1
InChIKeyLBQFNJCEJRYEJI-GFCCVEGCSA-N
MW367.42 g/mol
LogP2.15
Rot. Bonds4

About tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate (PubChem CID 177274300) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate
PubChem CID177274300
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Nametert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(F)c(CC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)n1
InChIInChI=1S/C18H26FN3O4/c1-18(2,3)26-17(24)22-10-9-20-12(11-22)5-7-14-13(19)6-8-15(21-14)16(23)25-4/h6,8,12,20H,5,7,9-11H2,1-4H3/t12-/m1/s1
InChIKeyLBQFNJCEJRYEJI-GFCCVEGCSA-N
XLogP2.15
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
CID 175497460
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
CID 70279282
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
CID 82667418
tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 66769790
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 171393994
methyl 5-fluoro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 130063891
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate (CID 177274300) is tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate is COC(=O)c1ccc(F)c(CC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)n1.
What is the InChIKey of tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate?
The InChIKey is LBQFNJCEJRYEJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-18(2,3)26-17(24)22-10-9-20-12(11-22)5-7-14-13(19)6-8-15(21-14)16(23)25-4/h6,8,12,20H,5,7,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 177274300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).