methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate

C12H19N3O4 — CID 113098020

IUPACmethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C12H19N3O4/c1-19-12(18)11(17)13-8-10(16)15-6-4-14(5-7-15)9-2-3-9/h9H,2-8H2,1H3,(H,13,17)
InChIKeyPOLJPKOFAVWDNV-UHFFFAOYSA-N
MW269.30 g/mol
LogP-1.42
Rot. Bonds3

About methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate

methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate (PubChem CID 113098020) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate
PubChem CID113098020
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C12H19N3O4/c1-19-12(18)11(17)13-8-10(16)15-6-4-14(5-7-15)9-2-3-9/h9H,2-8H2,1H3,(H,13,17)
InChIKeyPOLJPKOFAVWDNV-UHFFFAOYSA-N
XLogP-1.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-2-oxopropanamide
CID 113098017
2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide
CID 113097989
N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxo-3-phenylpropanamide
CID 113097993
2-(2-methoxyethylamino)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119896929
4-amino-1-(4-cyclopropylpiperazin-1-yl)pentan-1-one;dihydrochloride
CID 120564504
N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-methoxy-5-methylphenyl)sulfonylformamide
CID 113098047
N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)sulfonylformamide
CID 113098040
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 4742011
methyl 4-cyclopentylpiperazine-1-carboxylate
CID 110708898
2-(cyclopentylamino)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 22321698
ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate (CID 113098020) is methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate is COC(=O)C(=O)NCC(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate?
The InChIKey is POLJPKOFAVWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-19-12(18)11(17)13-8-10(16)15-6-4-14(5-7-15)9-2-3-9/h9H,2-8H2,1H3,(H,13,17).
What are the key properties of methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate?
methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate has a molecular weight of 269.30 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoacetate is sourced from PubChem (CID 113098020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).