oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine

C15H23N3O4 — CID 2879902

IUPACoxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
SMILESCC(C)N1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H21N3.C2H2O4/c1-12(2)16-8-6-15(7-9-16)11-13-4-3-5-14-10-13;3-1(4)2(5)6/h3-5,10,12H,6-9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYMWCROBCLYEPRF-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.76
Rot. Bonds3

About oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine

oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 2879902) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Nameoxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
PubChem CID2879902
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nameoxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
SMILESCC(C)N1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H21N3.C2H2O4/c1-12(2)16-8-6-15(7-9-16)11-13-4-3-5-14-10-13;3-1(4)2(5)6/h3-5,10,12H,6-9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYMWCROBCLYEPRF-UHFFFAOYSA-N
XLogP0.76
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313
(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97206132

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine (CID 2879902) is oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine is CC(C)N1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is YMWCROBCLYEPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.C2H2O4/c1-12(2)16-8-6-15(7-9-16)11-13-4-3-5-14-10-13;3-1(4)2(5)6/h3-5,10,12H,6-9,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine?
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 309.37 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 2879902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).