7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid

C15H13F3N2O5 — CID 161188905

IUPAC7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESNc1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C10H6F3NO2.C5H7NO3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;7-4-2-1-3(6-4)5(8)9/h1-4H,14H2;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyUTLLFTOVAOKNRX-HVDRVSQOSA-N
MW358.27 g/mol
LogP1.74
Rot. Bonds1

About 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid

7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 161188905) has the molecular formula C15H13F3N2O5 and a molecular weight of 358.27 g/mol. Its IUPAC name is 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID161188905
Molecular FormulaC15H13F3N2O5
Molecular Weight358.27 g/mol
Exact Mass358.08
IUPAC Name7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESNc1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C10H6F3NO2.C5H7NO3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;7-4-2-1-3(6-4)5(8)9/h1-4H,14H2;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyUTLLFTOVAOKNRX-HVDRVSQOSA-N
XLogP1.74
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 161188905) is 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid is Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=C1CC[C@@H](C(=O)O)N1.
What is the InChIKey of 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is UTLLFTOVAOKNRX-HVDRVSQOSA-N. The full InChI is InChI=1S/C10H6F3NO2.C5H7NO3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;7-4-2-1-3(6-4)5(8)9/h1-4H,14H2;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1.
What are the key properties of 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid?
7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 358.27 g/mol, XLogP of 1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161188905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).