2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid

C12H22N2O4 — CID 54049201

IUPAC2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-6-5-13(4)9(8-14)7-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyLRRUALVHIQKYKS-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds2

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

2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid (PubChem CID 54049201) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid
PubChem CID54049201
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-6-5-13(4)9(8-14)7-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyLRRUALVHIQKYKS-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid (CID 54049201) is 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid is CN1CCN(C(=O)OC(C)(C)C)CC1CC(=O)O.
What is the InChIKey of 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid?
The InChIKey is LRRUALVHIQKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-6-5-13(4)9(8-14)7-10(15)16/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid?
2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 54049201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).