phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone

C19H20N2O2 — CID 11415596

IUPACphenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCC1/C=N/OCc1ccccc1
InChIInChI=1S/C19H20N2O2/c22-19(17-10-5-2-6-11-17)21-13-7-12-18(21)14-20-23-15-16-8-3-1-4-9-16/h1-6,8-11,14,18H,7,12-13,15H2/b20-14+
InChIKeyCBQSQHQDOXXULC-XSFVSMFZSA-N
MW308.38 g/mol
LogP3.49
Rot. Bonds5

About phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone

phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone (PubChem CID 11415596) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone
PubChem CID11415596
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namephenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCC1/C=N/OCc1ccccc1
InChIInChI=1S/C19H20N2O2/c22-19(17-10-5-2-6-11-17)21-13-7-12-18(21)14-20-23-15-16-8-3-1-4-9-16/h1-6,8-11,14,18H,7,12-13,15H2/b20-14+
InChIKeyCBQSQHQDOXXULC-XSFVSMFZSA-N
XLogP3.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid
CID 87539219
benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate
CID 11100561
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119649052
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2E)-1-cyclohexyl-2-phenylmethoxyiminoethanone
CID 15882424
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 119650920
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
(2R)-2-hydroxy-2-[(2S)-1-(4-phenylmethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 18635784
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886

Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone (CID 11415596) is phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CCCC1/C=N/OCc1ccccc1.
What is the InChIKey of phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone?
The InChIKey is CBQSQHQDOXXULC-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-19(17-10-5-2-6-11-17)21-13-7-12-18(21)14-20-23-15-16-8-3-1-4-9-16/h1-6,8-11,14,18H,7,12-13,15H2/b20-14+.
What are the key properties of phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone?
phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone has a molecular weight of 308.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11415596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).