3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid

C13H18N4O4 — CID 66288610

IUPAC3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCOC(=O)c1nccc(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-13(20)12-14-4-2-10(15-12)17-8-6-16(7-9-17)5-3-11(18)19/h2,4H,3,5-9H2,1H3,(H,18,19)
InChIKeyARWIMTLAZGVASW-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.14
Rot. Bonds5

About 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 66288610) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID66288610
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCOC(=O)c1nccc(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-13(20)12-14-4-2-10(15-12)17-8-6-16(7-9-17)5-3-11(18)19/h2,4H,3,5-9H2,1H3,(H,18,19)
InChIKeyARWIMTLAZGVASW-UHFFFAOYSA-N
XLogP-0.14
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332
2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 66287002
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid
CID 66454587
methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66287130
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 115307635
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
CID 82993874
methyl 3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanoate
CID 80703579
1-(2-methoxycarbonylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983174
3-[4-(1-methylimidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]propanoic acid
CID 103385024
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 66288610) is 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid is COC(=O)c1nccc(N2CCN(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is ARWIMTLAZGVASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-21-13(20)12-14-4-2-10(15-12)17-8-6-16(7-9-17)5-3-11(18)19/h2,4H,3,5-9H2,1H3,(H,18,19).
What are the key properties of 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66288610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).