3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid

C14H18N2O4 — CID 115981062

IUPAC3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc(C)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O4/c1-3-14(13(17)18)4-5-15(9-14)11-6-10(2)7-12(8-11)16(19)20/h6-8H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyVSAPCVMRFGSYRM-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.59
Rot. Bonds4

About 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 115981062) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID115981062
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc(C)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O4/c1-3-14(13(17)18)4-5-15(9-14)11-6-10(2)7-12(8-11)16(19)20/h6-8H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyVSAPCVMRFGSYRM-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 115981142
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
CID 63136304
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
3-ethyl-1-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 63147374
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
4-ethyl-1-(5-methyl-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 66278705
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146887
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
3-ethyl-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrrolidine-3-carboxylic acid
CID 63147325

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 115981062) is 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2cc(C)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VSAPCVMRFGSYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-14(13(17)18)4-5-15(9-14)11-6-10(2)7-12(8-11)16(19)20/h6-8H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115981062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).