6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C15H21N3O4 — CID 2771823

IUPAC6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyPWYGTZUOLAGDNK-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.84
Rot. Bonds2

About 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 2771823) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID2771823
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyPWYGTZUOLAGDNK-UHFFFAOYSA-N
XLogP1.84
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 2771823) is 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PWYGTZUOLAGDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2771823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).