[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol

C20H24N2O3 — CID 142847951

IUPAC[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
SMILESCO.[H]/N=C1\C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C19H20N2O2.CH4O/c1-13-4-2-3-5-18(13)14-6-8-15(9-7-14)19(23)21-11-16(20)10-17(21)12-22;1-2/h2-9,17,20,22H,10-12H2,1H3;2H,1H3/b20-16+;/t17-;/m0./s1
InChIKeyKHJUHOWIZPFLSU-YSGFADEQSA-N
MW340.42 g/mol
LogP2.50
Rot. Bonds3

About [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol

[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol (PubChem CID 142847951) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
PubChem CID142847951
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
SMILESCO.[H]/N=C1\C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C19H20N2O2.CH4O/c1-13-4-2-3-5-18(13)14-6-8-15(9-7-14)19(23)21-11-16(20)10-17(21)12-22;1-2/h2-9,17,20,22H,10-12H2,1H3;2H,1H3/b20-16+;/t17-;/m0./s1
InChIKeyKHJUHOWIZPFLSU-YSGFADEQSA-N
XLogP2.50
TPSA84.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
CID 69040157
2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione
CID 89152466
(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 69457890
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol
CID 142170196
[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione
CID 166718574
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 142170197
4-imino-1-[1-(4-phenylphenyl)ethenyl]pyrrolidine-2-carbaldehyde;methanol
CID 142170204
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 138810391

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol?
The IUPAC name of [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol (CID 142847951) is [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol?
The canonical SMILES for [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol is CO.[H]/N=C1\C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol?
The InChIKey is KHJUHOWIZPFLSU-YSGFADEQSA-N. The full InChI is InChI=1S/C19H20N2O2.CH4O/c1-13-4-2-3-5-18(13)14-6-8-15(9-7-14)19(23)21-11-16(20)10-17(21)12-22;1-2/h2-9,17,20,22H,10-12H2,1H3;2H,1H3/b20-16+;/t17-;/m0./s1.
What are the key properties of [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol?
[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol has a molecular weight of 340.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol is sourced from PubChem (CID 142847951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).