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

C16H21N3O5 — CID 4012050

IUPAC[2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O5/c1-2-7-17-15(20)11-24-16(21)12-5-6-13(14(10-12)19(22)23)18-8-3-4-9-18/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,20)
InChIKeyNZEMKJICDQOHFP-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.88
Rot. Bonds7

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

[2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 4012050) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID4012050
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O5/c1-2-7-17-15(20)11-24-16(21)12-5-6-13(14(10-12)19(22)23)18-8-3-4-9-18/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,20)
InChIKeyNZEMKJICDQOHFP-UHFFFAOYSA-N
XLogP1.88
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 4012050) is [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is NZEMKJICDQOHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-2-7-17-15(20)11-24-16(21)12-5-6-13(14(10-12)19(22)23)18-8-3-4-9-18/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,20).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 335.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 4012050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).