(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide

C20H19Cl2N3O4 — CID 131726365

IUPAC(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C20H19Cl2N3O4/c1-2-19(26)25-11-14(24-29-12-13-5-6-16(21)17(22)8-13)9-18(25)20(27)23-10-15-4-3-7-28-15/h2-8,18H,1,9-12H2,(H,23,27)/t18-/m0/s1
InChIKeyKZFNNHXVXRCJBT-SFHVURJKSA-N
MW436.30 g/mol
LogP3.56
Rot. Bonds7

About (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 131726365) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID131726365
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C20H19Cl2N3O4/c1-2-19(26)25-11-14(24-29-12-13-5-6-16(21)17(22)8-13)9-18(25)20(27)23-10-15-4-3-7-28-15/h2-8,18H,1,9-12H2,(H,23,27)/t18-/m0/s1
InChIKeyKZFNNHXVXRCJBT-SFHVURJKSA-N
XLogP3.56
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 131726365) is (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CC(=NOCc2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCc1ccco1.
What is the InChIKey of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is KZFNNHXVXRCJBT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-2-19(26)25-11-14(24-29-12-13-5-6-16(21)17(22)8-13)9-18(25)20(27)23-10-15-4-3-7-28-15/h2-8,18H,1,9-12H2,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 436.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 131726365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).