2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid

C19H20N2O3 — CID 87791619

IUPAC2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=NOCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C19H20N2O3/c22-19(23)21-12-11-17(18(21)13-15-7-3-1-4-8-15)20-24-14-16-9-5-2-6-10-16/h1-10,18H,11-14H2,(H,22,23)
InChIKeyIEOHCNIOXSUSRS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.55
Rot. Bonds5

About 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid

2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid (PubChem CID 87791619) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid
PubChem CID87791619
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=NOCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C19H20N2O3/c22-19(23)21-12-11-17(18(21)13-15-7-3-1-4-8-15)20-24-14-16-9-5-2-6-10-16/h1-10,18H,11-14H2,(H,22,23)
InChIKeyIEOHCNIOXSUSRS-UHFFFAOYSA-N
XLogP3.55
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid (CID 87791619) is 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid is O=C(O)N1CCC(=NOCc2ccccc2)C1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid?
The InChIKey is IEOHCNIOXSUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(23)21-12-11-17(18(21)13-15-7-3-1-4-8-15)20-24-14-16-9-5-2-6-10-16/h1-10,18H,11-14H2,(H,22,23).
What are the key properties of 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid?
2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenylmethoxyiminopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87791619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).