methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate

C14H14FN3O3 — CID 97321480

IUPACmethyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC[C@H](O)c2ccc(F)cc2)cn1
InChIInChI=1S/C14H14FN3O3/c1-21-14(20)11-6-17-13(8-16-11)18-7-12(19)9-2-4-10(15)5-3-9/h2-6,8,12,19H,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyNZFJVLNLTYVQIF-LBPRGKRZSA-N
MW291.28 g/mol
LogP1.55
Rot. Bonds5

About methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate

methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate (PubChem CID 97321480) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate
PubChem CID97321480
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Namemethyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC[C@H](O)c2ccc(F)cc2)cn1
InChIInChI=1S/C14H14FN3O3/c1-21-14(20)11-6-17-13(8-16-11)18-7-12(19)9-2-4-10(15)5-3-9/h2-6,8,12,19H,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyNZFJVLNLTYVQIF-LBPRGKRZSA-N
XLogP1.55
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate (CID 97321480) is methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NC[C@H](O)c2ccc(F)cc2)cn1.
What is the InChIKey of methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate?
The InChIKey is NZFJVLNLTYVQIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-21-14(20)11-6-17-13(8-16-11)18-7-12(19)9-2-4-10(15)5-3-9/h2-6,8,12,19H,7H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate?
methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 97321480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).