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

C18H19F3N2O5 — CID 167917563

IUPAC1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=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)
InChIKeyBHAAZBHDHAPVCM-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.45
Rot. Bonds6

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 Name1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
PubChem CID167917563
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=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)
InChIKeyBHAAZBHDHAPVCM-UHFFFAOYSA-N
XLogP2.45
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).