2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid

C16H18F3NO4 — CID 120549078

IUPAC2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
SMILESO=C(Cc1ccccc1C(F)(F)F)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)12-6-2-1-4-10(12)8-13(21)20-14(15(22)23)11-5-3-7-24-9-11/h1-2,4,6,11,14H,3,5,7-9H2,(H,20,21)(H,22,23)
InChIKeyKHBIVMNOEQPRRR-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.24
Rot. Bonds5

About 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid

2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid (PubChem CID 120549078) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
PubChem CID120549078
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
SMILESO=C(Cc1ccccc1C(F)(F)F)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)12-6-2-1-4-10(12)8-13(21)20-14(15(22)23)11-5-3-7-24-9-11/h1-2,4,6,11,14H,3,5,7-9H2,(H,20,21)(H,22,23)
InChIKeyKHBIVMNOEQPRRR-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-3-yl)-2-[(2-quinolin-8-ylacetyl)amino]acetic acid
CID 120549107
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548031
2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 120547564
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547485
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
CID 120548015
2-(oxan-3-yl)-2-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]acetic acid
CID 120548158
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid (CID 120549078) is 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid is O=C(Cc1ccccc1C(F)(F)F)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid?
The InChIKey is KHBIVMNOEQPRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)12-6-2-1-4-10(12)8-13(21)20-14(15(22)23)11-5-3-7-24-9-11/h1-2,4,6,11,14H,3,5,7-9H2,(H,20,21)(H,22,23).
What are the key properties of 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid has a molecular weight of 345.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 120549078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).