3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid

C12H21N3O5 — CID 61192445

IUPAC3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCOC(=O)CN(C)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-13(9-11(18)20-2)12(19)15-7-5-14(6-8-15)4-3-10(16)17/h3-9H2,1-2H3,(H,16,17)
InChIKeyGBMGQRMIGWEYKY-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.70
Rot. Bonds5

About 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid

3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 61192445) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid
PubChem CID61192445
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCOC(=O)CN(C)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-13(9-11(18)20-2)12(19)15-7-5-14(6-8-15)4-3-10(16)17/h3-9H2,1-2H3,(H,16,17)
InChIKeyGBMGQRMIGWEYKY-UHFFFAOYSA-N
XLogP-0.70
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]piperazin-1-yl]propanoic acid
CID 61196920
3-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 61428532
2-[1-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 63877473
3-[4-[cyclohexyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 61189432
3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 56802011
3-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 43522243
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid
CID 43592289
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
3-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 61198108
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
1-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720389
methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate
CID 169448717

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid (CID 61192445) is 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid is COC(=O)CN(C)C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is GBMGQRMIGWEYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-13(9-11(18)20-2)12(19)15-7-5-14(6-8-15)4-3-10(16)17/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61192445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).