(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate

C14H16N2O6 — CID 16960719

IUPAC(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C14H16N2O6/c1-21-13(17)9-22-14(18)11-8-10(16(19)20)4-5-12(11)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyFYTYBRLMGDDMPH-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.52
Rot. Bonds5

About (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate

(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 16960719) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID16960719
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C14H16N2O6/c1-21-13(17)9-22-14(18)11-8-10(16(19)20)4-5-12(11)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyFYTYBRLMGDDMPH-UHFFFAOYSA-N
XLogP1.52
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
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-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837413
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 16960719) is (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate is COC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is FYTYBRLMGDDMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-21-13(17)9-22-14(18)11-8-10(16(19)20)4-5-12(11)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 308.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 16960719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).