1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid

C18H19F3N2O5 — CID 167917563

About 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid

1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid (PubChem CID 167917563) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
• PubChem CID: 167917563
• Molecular Formula: C18H19F3N2O5
• Molecular Weight: 400.35 g/mol
• Exact Mass: 400.12
• IUPAC Name: 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
• SMILES: O=C(CC1(C(=O)O)CCC1)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O
• InChI: InChI=1S/C18H19F3N2O5/c19-18(20,21)28-12-4-1-3-11(9-12)23-8-5-13(15(23)25)22-14(24)10-17(16(26)27)6-2-7-17/h1,3-4,9,13H,2,5-8,10H2,(H,22,24)(H,26,27)
• InChIKey: BHAAZBHDHAPVCM-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.35
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid (CID 167917563) is 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid is O=C(CC1(C(=O)O)CCC1)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O.

What is the InChIKey of 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid?

The InChIKey is BHAAZBHDHAPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c19-18(20,21)28-12-4-1-3-11(9-12)23-8-5-13(15(23)25)22-14(24)10-17(16(26)27)6-2-7-17/h1,3-4,9,13H,2,5-8,10H2,(H,22,24)(H,26,27).

What are the key properties of 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid?

1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 400.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167917563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).