[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C17H22N4O6 — CID 8843764

IUPAC[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H22N4O6/c1-18-15(22)10-19(2)16(23)11-27-17(24)13-9-12(21(25)26)5-6-14(13)20-7-3-4-8-20/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,22)
InChIKeyFHMAZXUMCHVVLQ-UHFFFAOYSA-N
MW378.39 g/mol
LogP0.56
Rot. Bonds7

About [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 8843764) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID8843764
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H22N4O6/c1-18-15(22)10-19(2)16(23)11-27-17(24)13-9-12(21(25)26)5-6-14(13)20-7-3-4-8-20/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,22)
InChIKeyFHMAZXUMCHVVLQ-UHFFFAOYSA-N
XLogP0.56
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46810953
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 8843764) is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CNC(=O)CN(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is FHMAZXUMCHVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-18-15(22)10-19(2)16(23)11-27-17(24)13-9-12(21(25)26)5-6-14(13)20-7-3-4-8-20/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,22).
What are the key properties of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 378.39 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 8843764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).