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

C13H16N2O4 — CID 112649676

IUPACmethyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c1-9-6-10(8-11(7-9)15(17)18)14-5-3-4-12(14)13(16)19-2/h6-8,12H,3-5H2,1-2H3
InChIKeyRSRSTDODEBOSLQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.05
Rot. Bonds3

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

methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 112649676) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID112649676
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c1-9-6-10(8-11(7-9)15(17)18)14-5-3-4-12(14)13(16)19-2/h6-8,12H,3-5H2,1-2H3
InChIKeyRSRSTDODEBOSLQ-UHFFFAOYSA-N
XLogP2.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.05
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

ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
2-[1-(3-methyl-5-nitrophenyl)piperidin-2-yl]ethanamine
CID 112649492
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 91262224
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate (CID 112649676) is methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is RSRSTDODEBOSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-6-10(8-11(7-9)15(17)18)14-5-3-4-12(14)13(16)19-2/h6-8,12H,3-5H2,1-2H3.
What are the key properties of methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate?
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 112649676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).