2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid

C16H23N3O4 — CID 2762245

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2cccnc2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)13(14(20)21)12-5-4-6-17-11-12/h4-6,11,13H,7-10H2,1-3H3,(H,20,21)
InChIKeyUOZAIRMXJCRTJN-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.76
Rot. Bonds3

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid (PubChem CID 2762245) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid
PubChem CID2762245
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2cccnc2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)13(14(20)21)12-5-4-6-17-11-12/h4-6,11,13H,7-10H2,1-3H3,(H,20,21)
InChIKeyUOZAIRMXJCRTJN-UHFFFAOYSA-N
XLogP1.76
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid (CID 2762245) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid is CC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2cccnc2)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid?
The InChIKey is UOZAIRMXJCRTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)13(14(20)21)12-5-4-6-17-11-12/h4-6,11,13H,7-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid has a molecular weight of 321.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridin-3-ylacetic acid is sourced from PubChem (CID 2762245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).