CID 178095883

C13H16AlF2N2O4 — CID 178095883

IUPAC—
SMILESCOc1c(F)c(CC(N)C(=O)O)c(NC(C)=O)c([Al]C)c1F
InChIInChI=1S/C12H13F2N2O4.CH3.Al/c1-5(17)16-9-4-7(13)11(20-2)10(14)6(9)3-8(15)12(18)19;;/h8H,3,15H2,1-2H3,(H,16,17)(H,18,19);1H3;
InChIKeyPBYKJALZDFARHP-UHFFFAOYSA-N
MW329.26 g/mol
LogP0.26
Rot. Bonds6

About CID 178095883

CID 178095883 (PubChem CID 178095883) has the molecular formula C13H16AlF2N2O4 and a molecular weight of 329.26 g/mol.

Molecular Properties

Compound NameCID 178095883
PubChem CID178095883
Molecular FormulaC13H16AlF2N2O4
Molecular Weight329.26 g/mol
Exact Mass329.09
IUPAC Name—
SMILESCOc1c(F)c(CC(N)C(=O)O)c(NC(C)=O)c([Al]C)c1F
InChIInChI=1S/C12H13F2N2O4.CH3.Al/c1-5(17)16-9-4-7(13)11(20-2)10(14)6(9)3-8(15)12(18)19;;/h8H,3,15H2,1-2H3,(H,16,17)(H,18,19);1H3;
InChIKeyPBYKJALZDFARHP-UHFFFAOYSA-N
XLogP0.26
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
CID 178095954
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
CID 178095613
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
CID 178095642
CID 178095805
CID 178095805
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812

Frequently Asked Questions

What is the IUPAC name of CID 178095883?
The IUPAC name of CID 178095883 (CID 178095883) is not available.
What is the SMILES notation for CID 178095883?
The canonical SMILES for CID 178095883 is COc1c(F)c(CC(N)C(=O)O)c(NC(C)=O)c([Al]C)c1F.
What is the InChIKey of CID 178095883?
The InChIKey is PBYKJALZDFARHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N2O4.CH3.Al/c1-5(17)16-9-4-7(13)11(20-2)10(14)6(9)3-8(15)12(18)19;;/h8H,3,15H2,1-2H3,(H,16,17)(H,18,19);1H3;.
What are the key properties of CID 178095883?
CID 178095883 has a molecular weight of 329.26 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178095883 is sourced from PubChem (CID 178095883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).