methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate

C13H16N2O4 — CID 112731130

IUPACmethyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C)c2)C1
InChIInChI=1S/C13H16N2O4/c1-9-7-11(3-4-12(9)15(17)18)14-6-5-10(8-14)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyKRBBDLUPRAVRMA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.90
Rot. Bonds3

About methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate

methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 112731130) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID112731130
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C)c2)C1
InChIInChI=1S/C13H16N2O4/c1-9-7-11(3-4-12(9)15(17)18)14-6-5-10(8-14)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyKRBBDLUPRAVRMA-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
methyl 1-(4-fluoro-3-methylphenyl)piperidine-4-carboxylate
CID 59023366

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate (CID 112731130) is methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C)c2)C1.
What is the InChIKey of methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is KRBBDLUPRAVRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-7-11(3-4-12(9)15(17)18)14-6-5-10(8-14)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate?
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.90, 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-4-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 112731130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).