(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate

C13H15N3O5 — CID 7858037

IUPAC(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c14-12(17)8-21-13(18)9-3-4-10(11(7-9)16(19)20)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H2,14,17)
InChIKeyGUGSMLHAOZFASP-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.84
Rot. Bonds5

About (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate

(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7858037) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7858037
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c14-12(17)8-21-13(18)9-3-4-10(11(7-9)16(19)20)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H2,14,17)
InChIKeyGUGSMLHAOZFASP-UHFFFAOYSA-N
XLogP0.84
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.84
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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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857832
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7858037) is (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate is NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is GUGSMLHAOZFASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c14-12(17)8-21-13(18)9-3-4-10(11(7-9)16(19)20)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H2,14,17).
What are the key properties of (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 293.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7858037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).