(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one

C16H19Cl2N3O2 — CID 163420569

IUPAC(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCC[C@H](C)[C@@H]1NC(=O)C(C(C)=NNc2ccc(Cl)c(Cl)c2)=C1O
InChIInChI=1S/C16H19Cl2N3O2/c1-4-8(2)14-15(22)13(16(23)19-14)9(3)20-21-10-5-6-11(17)12(18)7-10/h5-8,14,21-22H,4H2,1-3H3,(H,19,23)/t8-,14-/m0/s1
InChIKeyBUBRPPKIYIUHQR-RTHLEPHNSA-N
MW356.25 g/mol
LogP4.14
Rot. Bonds5

About (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one

(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 163420569) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID163420569
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCC[C@H](C)[C@@H]1NC(=O)C(C(C)=NNc2ccc(Cl)c(Cl)c2)=C1O
InChIInChI=1S/C16H19Cl2N3O2/c1-4-8(2)14-15(22)13(16(23)19-14)9(3)20-21-10-5-6-11(17)12(18)7-10/h5-8,14,21-22H,4H2,1-3H3,(H,19,23)/t8-,14-/m0/s1
InChIKeyBUBRPPKIYIUHQR-RTHLEPHNSA-N
XLogP4.14
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'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 (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one (CID 163420569) is (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one is CC[C@H](C)[C@@H]1NC(=O)C(C(C)=NNc2ccc(Cl)c(Cl)c2)=C1O.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is BUBRPPKIYIUHQR-RTHLEPHNSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2/c1-4-8(2)14-15(22)13(16(23)19-14)9(3)20-21-10-5-6-11(17)12(18)7-10/h5-8,14,21-22H,4H2,1-3H3,(H,19,23)/t8-,14-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 356.25 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 163420569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).