5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C16H23N3O4 — CID 131366316

IUPAC5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cncc(C(=O)O)c1
InChIInChI=1S/C16H23N3O4/c1-11-10-18(15(22)23-16(2,3)4)5-6-19(11)13-7-12(14(20)21)8-17-9-13/h7-9,11H,5-6,10H2,1-4H3,(H,20,21)
InChIKeyPREROPCDLHJLBD-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.23
Rot. Bonds2

About 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 131366316) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID131366316
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cncc(C(=O)O)c1
InChIInChI=1S/C16H23N3O4/c1-11-10-18(15(22)23-16(2,3)4)5-6-19(11)13-7-12(14(20)21)8-17-9-13/h7-9,11H,5-6,10H2,1-4H3,(H,20,21)
InChIKeyPREROPCDLHJLBD-UHFFFAOYSA-N
XLogP2.23
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid
CID 66603591

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 131366316) is 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is CC1CN(C(=O)OC(C)(C)C)CCN1c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PREROPCDLHJLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-10-18(15(22)23-16(2,3)4)5-6-19(11)13-7-12(14(20)21)8-17-9-13/h7-9,11H,5-6,10H2,1-4H3,(H,20,21).
What are the key properties of 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 131366316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).