2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid

C17H17F3N2O5 — CID 90708028

IUPAC2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESNC1(C(=O)OC(F)(F)F)CC(CC(=O)Nc2ccccc2)C2C(C(=O)O)C21
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)27-15(26)16(21)7-8(11-12(13(11)16)14(24)25)6-10(23)22-9-4-2-1-3-5-9/h1-5,8,11-13H,6-7,21H2,(H,22,23)(H,24,25)
InChIKeyNUKFMXSSZIOOFK-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.74
Rot. Bonds5

About 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid

2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 90708028) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID90708028
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESNC1(C(=O)OC(F)(F)F)CC(CC(=O)Nc2ccccc2)C2C(C(=O)O)C21
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)27-15(26)16(21)7-8(11-12(13(11)16)14(24)25)6-10(23)22-9-4-2-1-3-5-9/h1-5,8,11-13H,6-7,21H2,(H,22,23)(H,24,25)
InChIKeyNUKFMXSSZIOOFK-UHFFFAOYSA-N
XLogP1.74
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid (CID 90708028) is 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid is NC1(C(=O)OC(F)(F)F)CC(CC(=O)Nc2ccccc2)C2C(C(=O)O)C21.
What is the InChIKey of 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is NUKFMXSSZIOOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c18-17(19,20)27-15(26)16(21)7-8(11-12(13(11)16)14(24)25)6-10(23)22-9-4-2-1-3-5-9/h1-5,8,11-13H,6-7,21H2,(H,22,23)(H,24,25).
What are the key properties of 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 386.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-anilino-2-oxoethyl)-2-(trifluoromethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 90708028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).