methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate

C13H14N2O5 — CID 47340240

IUPACmethyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)9-6-7-14(8-9)12(16)10-4-2-3-5-11(10)15(18)19/h2-5,9H,6-8H2,1H3
InChIKeyXDAQVDJLZGHSNU-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.23
Rot. Bonds3

About methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate

methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate (PubChem CID 47340240) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
PubChem CID47340240
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)9-6-7-14(8-9)12(16)10-4-2-3-5-11(10)15(18)19/h2-5,9H,6-8H2,1H3
InChIKeyXDAQVDJLZGHSNU-UHFFFAOYSA-N
XLogP1.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.23
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

methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
CID 103733033
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
methyl 1-(2-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 78950884
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate (CID 47340240) is methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is XDAQVDJLZGHSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)9-6-7-14(8-9)12(16)10-4-2-3-5-11(10)15(18)19/h2-5,9H,6-8H2,1H3.
What are the key properties of methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate?
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 47340240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).