2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid

C14H18N2O4 — CID 115981142

IUPAC2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-3-14(13(17)18)5-4-6-15(14)11-7-10(2)8-12(9-11)16(19)20/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyWVRHXDUVRMTCML-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.74
Rot. Bonds4

About 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 115981142) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID115981142
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-3-14(13(17)18)5-4-6-15(14)11-7-10(2)8-12(9-11)16(19)20/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyWVRHXDUVRMTCML-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 115981142) is 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WVRHXDUVRMTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-14(13(17)18)5-4-6-15(14)11-7-10(2)8-12(9-11)16(19)20/h7-9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).