2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C13H23FN2O4 — CID 70980487

IUPAC2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(CC(=O)O)[C@@H](CF)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23FN2O4/c1-9-6-15(8-11(17)18)10(5-14)7-16(9)12(19)20-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyINUKGZMEMJOEPV-ZJUUUORDSA-N
MW290.33 g/mol
LogP1.35
Rot. Bonds3

About 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 70980487) has the molecular formula C13H23FN2O4 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID70980487
Molecular FormulaC13H23FN2O4
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(CC(=O)O)[C@@H](CF)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23FN2O4/c1-9-6-15(8-11(17)18)10(5-14)7-16(9)12(19)20-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyINUKGZMEMJOEPV-ZJUUUORDSA-N
XLogP1.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 70980487) is 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is C[C@@H]1CN(CC(=O)O)[C@@H](CF)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is INUKGZMEMJOEPV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23FN2O4/c1-9-6-15(8-11(17)18)10(5-14)7-16(9)12(19)20-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 290.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2-(fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70980487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).