2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid

C19H20N2O3 — CID 87539219

IUPAC2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1C(=NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N2O3/c22-19(23)21-13-7-12-17(21)18(16-10-5-2-6-11-16)20-24-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,22,23)
InChIKeyUMLPMJZXHXHDTE-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.75
Rot. Bonds5

About 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid

2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid (PubChem CID 87539219) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid
PubChem CID87539219
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1C(=NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N2O3/c22-19(23)21-13-7-12-17(21)18(16-10-5-2-6-11-16)20-24-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,22,23)
InChIKeyUMLPMJZXHXHDTE-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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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Related Compounds

1-(1-azabicyclo[2.2.2]octan-2-yl)-1-phenyl-N-phenylmethoxymethanimine
CID 123190449
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone
CID 11415596
1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride
CID 87714931
[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium
CID 87973610
benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate
CID 11100561
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614

Frequently Asked Questions

What is the IUPAC name of 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid (CID 87539219) is 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1C(=NOCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is UMLPMJZXHXHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(23)21-13-7-12-17(21)18(16-10-5-2-6-11-16)20-24-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,22,23).
What are the key properties of 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid?
2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87539219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).