[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C18H24N4O6 — CID 9014079

IUPAC[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCCCNC(=O)CNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O6/c1-2-7-19-16(23)11-20-17(24)12-28-18(25)13-5-6-14(15(10-13)22(26)27)21-8-3-4-9-21/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,19,23)(H,20,24)
InChIKeyYXBNWHBQZXNMIJ-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.99
Rot. Bonds9

About [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 9014079) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID9014079
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCCCNC(=O)CNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O6/c1-2-7-19-16(23)11-20-17(24)12-28-18(25)13-5-6-14(15(10-13)22(26)27)21-8-3-4-9-21/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,19,23)(H,20,24)
InChIKeyYXBNWHBQZXNMIJ-UHFFFAOYSA-N
XLogP0.99
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014191
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014197
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 9014079) is [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CCCNC(=O)CNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is YXBNWHBQZXNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-2-7-19-16(23)11-20-17(24)12-28-18(25)13-5-6-14(15(10-13)22(26)27)21-8-3-4-9-21/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,19,23)(H,20,24).
What are the key properties of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 392.41 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 9014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).