(2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate

C14H16N2O5 — CID 2356259

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-10-11(5-4-6-12(10)16(19)20)14(18)21-9-13(17)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3
InChIKeyVAHIGGMTPXNPDA-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.68
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate (PubChem CID 2356259) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
PubChem CID2356259
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-10-11(5-4-6-12(10)16(19)20)14(18)21-9-13(17)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3
InChIKeyVAHIGGMTPXNPDA-UHFFFAOYSA-N
XLogP1.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 16301878
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate
CID 2619559
Methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate
CID 3765348
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 4429110
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404270

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate (CID 2356259) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)N2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate?
The InChIKey is VAHIGGMTPXNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-10-11(5-4-6-12(10)16(19)20)14(18)21-9-13(17)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate has a molecular weight of 292.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).