1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide

C21H26ClFN4O6 — CID 22977505

IUPAC1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)C1CC(F)CN1C(=O)C(C)NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C21H26ClFN4O6/c1-3-32-21-15(8-17(28)33-21)26-19(30)16-7-12(23)9-27(16)20(31)10(2)25-18(29)11-4-5-14(24)13(22)6-11/h4-6,10,12,15-16,21H,3,7-9,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNSQHIXWMZZSQCE-UHFFFAOYSA-N
MW484.91 g/mol
LogP0.77
Rot. Bonds7

About 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide

1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 22977505) has the molecular formula C21H26ClFN4O6 and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID22977505
Molecular FormulaC21H26ClFN4O6
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Name1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)C1CC(F)CN1C(=O)C(C)NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C21H26ClFN4O6/c1-3-32-21-15(8-17(28)33-21)26-19(30)16-7-12(23)9-27(16)20(31)10(2)25-18(29)11-4-5-14(24)13(22)6-11/h4-6,10,12,15-16,21H,3,7-9,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNSQHIXWMZZSQCE-UHFFFAOYSA-N
XLogP0.77
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide (CID 22977505) is 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide is CCOC1OC(=O)CC1NC(=O)C1CC(F)CN1C(=O)C(C)NC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NSQHIXWMZZSQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O6/c1-3-32-21-15(8-17(28)33-21)26-19(30)16-7-12(23)9-27(16)20(31)10(2)25-18(29)11-4-5-14(24)13(22)6-11/h4-6,10,12,15-16,21H,3,7-9,24H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide?
1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 484.91 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 22977505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).