2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C17H20Cl2N2O3 — CID 89268352

IUPAC2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C17H20Cl2N2O3/c1-10(2)15(17(24)21-8-4-5-11(21)9-22)20-16(23)12-6-3-7-13(18)14(12)19/h3,6-7,9-11,15H,4-5,8H2,1-2H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyPADVCHCBYVGKNJ-NHYWBVRUSA-N
MW371.26 g/mol
LogP2.94
Rot. Bonds5

About 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 89268352) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID89268352
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C17H20Cl2N2O3/c1-10(2)15(17(24)21-8-4-5-11(21)9-22)20-16(23)12-6-3-7-13(18)14(12)19/h3,6-7,9-11,15H,4-5,8H2,1-2H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyPADVCHCBYVGKNJ-NHYWBVRUSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 89268352) is 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PADVCHCBYVGKNJ-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-10(2)15(17(24)21-8-4-5-11(21)9-22)20-16(23)12-6-3-7-13(18)14(12)19/h3,6-7,9-11,15H,4-5,8H2,1-2H3,(H,20,23)/t11-,15-/m0/s1.
What are the key properties of 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 371.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 89268352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).