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

C13H22F2N2O4 — CID 70981254

IUPAC2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(CC(=O)O)[C@@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2N2O4/c1-8-5-16(7-10(18)19)9(11(14)15)6-17(8)12(20)21-13(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyQOZGPNRLWFXLSP-RKDXNWHRSA-N
MW308.33 g/mol
LogP1.65
Rot. Bonds3

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

2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 70981254) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID70981254
Molecular FormulaC13H22F2N2O4
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(CC(=O)O)[C@@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2N2O4/c1-8-5-16(7-10(18)19)9(11(14)15)6-17(8)12(20)21-13(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyQOZGPNRLWFXLSP-RKDXNWHRSA-N
XLogP1.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.65
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-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 70981254) is 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is C[C@@H]1CN(CC(=O)O)[C@@H](C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is QOZGPNRLWFXLSP-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-8-5-16(7-10(18)19)9(11(14)15)6-17(8)12(20)21-13(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of 2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 1.65, 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-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70981254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).