2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid

C23H21F3N2O5 — CID 89288025

IUPAC2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
SMILESNC(C(=O)O)(C(C=O)C(=O)c1ccc(OC(F)(F)F)cc1)C1c2ccccc2NC2CCC21
InChIInChI=1S/C23H21F3N2O5/c24-23(25,26)33-13-7-5-12(6-8-13)20(30)16(11-29)22(27,21(31)32)19-14-3-1-2-4-17(14)28-18-10-9-15(18)19/h1-8,11,15-16,18-19,28H,9-10,27H2,(H,31,32)
InChIKeyUZLOGPRWPHDQFR-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.35
Rot. Bonds7

About 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid

2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 89288025) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID89288025
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
SMILESNC(C(=O)O)(C(C=O)C(=O)c1ccc(OC(F)(F)F)cc1)C1c2ccccc2NC2CCC21
InChIInChI=1S/C23H21F3N2O5/c24-23(25,26)33-13-7-5-12(6-8-13)20(30)16(11-29)22(27,21(31)32)19-14-3-1-2-4-17(14)28-18-10-9-15(18)19/h1-8,11,15-16,18-19,28H,9-10,27H2,(H,31,32)
InChIKeyUZLOGPRWPHDQFR-UHFFFAOYSA-N
XLogP3.35
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid (CID 89288025) is 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid is NC(C(=O)O)(C(C=O)C(=O)c1ccc(OC(F)(F)F)cc1)C1c2ccccc2NC2CCC21.
What is the InChIKey of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is UZLOGPRWPHDQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c24-23(25,26)33-13-7-5-12(6-8-13)20(30)16(11-29)22(27,21(31)32)19-14-3-1-2-4-17(14)28-18-10-9-15(18)19/h1-8,11,15-16,18-19,28H,9-10,27H2,(H,31,32).
What are the key properties of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 462.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 89288025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).