1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C31H40N4O6 — CID 143898066

About 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143898066) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 143898066
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCC/C=C\C1CC1C(=O)O.NC(=O)C1CCCN1C(=O)CNc1ccccc1.O=c1[nH]c2ccccc2o1
• InChI: InChI=1S/C13H17N3O2.C11H18O2.C7H5NO2/c14-13(18)11-7-4-8-16(11)12(17)9-15-10-5-2-1-3-6-10;1-2-3-4-5-6-7-9-8-10(9)11(12)13;9-7-8-5-3-1-2-4-6(5)10-7/h1-3,5-6,11,15H,4,7-9H2,(H2,14,18);6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H,8,9)/b;7-6-
• InChIKey: FOMMGXDLYDPIKR-IICHUWEQSA-N
• XLogP: 4.54
• TPSA: 158.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 143898066) is 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is CCCCC/C=C\C1CC1C(=O)O.NC(=O)C1CCCN1C(=O)CNc1ccccc1.O=c1[nH]c2ccccc2o1.

What is the InChIKey of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is FOMMGXDLYDPIKR-IICHUWEQSA-N. The full InChI is InChI=1S/C13H17N3O2.C11H18O2.C7H5NO2/c14-13(18)11-7-4-8-16(11)12(17)9-15-10-5-2-1-3-6-10;1-2-3-4-5-6-7-9-8-10(9)11(12)13;9-7-8-5-3-1-2-4-6(5)10-7/h1-3,5-6,11,15H,4,7-9H2,(H2,14,18);6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H,8,9)/b;7-6-;.

What are the key properties of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143898066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).