2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid

C15H17BrFNO4 — CID 120547485

IUPAC2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(Cc1ccc(F)c(Br)c1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C15H17BrFNO4/c16-11-6-9(3-4-12(11)17)7-13(19)18-14(15(20)21)10-2-1-5-22-8-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,18,19)(H,20,21)
InChIKeyODZAISLAMNVLDG-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.13
Rot. Bonds5

About 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid

2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547485) has the molecular formula C15H17BrFNO4 and a molecular weight of 374.21 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547485
Molecular FormulaC15H17BrFNO4
Molecular Weight374.21 g/mol
Exact Mass373.03
IUPAC Name2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(Cc1ccc(F)c(Br)c1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C15H17BrFNO4/c16-11-6-9(3-4-12(11)17)7-13(19)18-14(15(20)21)10-2-1-5-22-8-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,18,19)(H,20,21)
InChIKeyODZAISLAMNVLDG-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959
2-(oxan-3-yl)-2-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]acetic acid
CID 120548158
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548357
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548031
(3-bromo-4-fluorophenyl)-(oxan-3-yl)methanol
CID 79746537
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547485) is 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid is O=C(Cc1ccc(F)c(Br)c1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is ODZAISLAMNVLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO4/c16-11-6-9(3-4-12(11)17)7-13(19)18-14(15(20)21)10-2-1-5-22-8-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 374.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).