(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

C16H20N2O2 — CID 136846996

IUPAC(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILESC/C(=N\c1ccccc1)C1=C(O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C16H20N2O2/c1-10(2)9-13-15(19)14(16(20)18-13)11(3)17-12-7-5-4-6-8-12/h4-8,10,13,19H,9H2,1-3H3,(H,18,20)/b17-11+/t13-/m0/s1
InChIKeyAVJUVEFYKAOWKG-HNEYUBDGSA-N
MW272.35 g/mol
LogP3.14
Rot. Bonds4

About (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one (PubChem CID 136846996) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
PubChem CID136846996
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILESC/C(=N\c1ccccc1)C1=C(O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C16H20N2O2/c1-10(2)9-13-15(19)14(16(20)18-13)11(3)17-12-7-5-4-6-8-12/h4-8,10,13,19H,9H2,1-3H3,(H,18,20)/b17-11+/t13-/m0/s1
InChIKeyAVJUVEFYKAOWKG-HNEYUBDGSA-N
XLogP3.14
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one (CID 136846996) is (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one is C/C(=N\c1ccccc1)C1=C(O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The InChIKey is AVJUVEFYKAOWKG-HNEYUBDGSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)9-13-15(19)14(16(20)18-13)11(3)17-12-7-5-4-6-8-12/h4-8,10,13,19H,9H2,1-3H3,(H,18,20)/b17-11+/t13-/m0/s1.
What are the key properties of (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
(2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one has a molecular weight of 272.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 136846996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).