1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C19H19ClN2O5 — CID 122046250

IUPAC1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H19ClN2O5/c1-19(18(23)24)8-9-21(12-19)11-13-6-7-17(15(10-13)22(25)26)27-16-5-3-2-4-14(16)20/h2-7,10H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyQGNUCCOCXVQVEQ-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.34
Rot. Bonds6

About 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046250) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046250
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H19ClN2O5/c1-19(18(23)24)8-9-21(12-19)11-13-6-7-17(15(10-13)22(25)26)27-16-5-3-2-4-14(16)20/h2-7,10H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyQGNUCCOCXVQVEQ-UHFFFAOYSA-N
XLogP4.34
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046250) is 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QGNUCCOCXVQVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-19(18(23)24)8-9-21(12-19)11-13-6-7-17(15(10-13)22(25)26)27-16-5-3-2-4-14(16)20/h2-7,10H,8-9,11-12H2,1H3,(H,23,24).
What are the key properties of 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 390.82 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).