trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

C15H16F3NO4 — CID 146150341

IUPACtrans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESCCOc1ccccc1C(=O)NC[C@]1(C(=O)O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-2-23-10-6-4-3-5-9(10)12(20)19-8-14(13(21)22)7-11(14)15(16,17)18/h3-6,11H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t11-,14+/m0/s1
InChIKeyPCDSGPKUGYKTOO-SMDDNHRTSA-N
MW331.29 g/mol
LogP2.47
Rot. Bonds6

About trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid (PubChem CID 146150341) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
PubChem CID146150341
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Nametrans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESCCOc1ccccc1C(=O)NC[C@]1(C(=O)O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-2-23-10-6-4-3-5-9(10)12(20)19-8-14(13(21)22)7-11(14)15(16,17)18/h3-6,11H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t11-,14+/m0/s1
InChIKeyPCDSGPKUGYKTOO-SMDDNHRTSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid (CID 146150341) is trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid is CCOc1ccccc1C(=O)NC[C@]1(C(=O)O)C[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The InChIKey is PCDSGPKUGYKTOO-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-2-23-10-6-4-3-5-9(10)12(20)19-8-14(13(21)22)7-11(14)15(16,17)18/h3-6,11H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t11-,14+/m0/s1.
What are the key properties of trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-[[(2-ethoxybenzoyl)amino]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146150341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).