methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate

C13H16N2O5 — CID 79033589

IUPACmethyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(OC)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O5/c1-19-10-3-4-11(15(17)18)12(7-10)14-6-5-9(8-14)13(16)20-2/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyGYIUKJANAHLBSH-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.60
Rot. Bonds4

About methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate

methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 79033589) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID79033589
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(OC)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O5/c1-19-10-3-4-11(15(17)18)12(7-10)14-6-5-9(8-14)13(16)20-2/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyGYIUKJANAHLBSH-UHFFFAOYSA-N
XLogP1.60
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
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

methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate (CID 79033589) is methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cc(OC)ccc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is GYIUKJANAHLBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-10-3-4-11(15(17)18)12(7-10)14-6-5-9(8-14)13(16)20-2/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate?
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 79033589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).