(2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid

C10H9FN2O3 — CID 122401581

IUPAC(2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
SMILESN[C@H](C(=O)O)[C@H]1NC(=O)c2c(F)cccc21
InChIInChI=1S/C10H9FN2O3/c11-5-3-1-2-4-6(5)9(14)13-8(4)7(12)10(15)16/h1-3,7-8H,12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyRSSZGPCEDYSNDN-YUMQZZPRSA-N
MW224.19 g/mol
LogP0.02
Rot. Bonds2

About (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid

(2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid (PubChem CID 122401581) has the molecular formula C10H9FN2O3 and a molecular weight of 224.19 g/mol. Its IUPAC name is (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
PubChem CID122401581
Molecular FormulaC10H9FN2O3
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name(2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
SMILESN[C@H](C(=O)O)[C@H]1NC(=O)c2c(F)cccc21
InChIInChI=1S/C10H9FN2O3/c11-5-3-1-2-4-6(5)9(14)13-8(4)7(12)10(15)16/h1-3,7-8H,12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyRSSZGPCEDYSNDN-YUMQZZPRSA-N
XLogP0.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid (CID 122401581) is (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid is N[C@H](C(=O)O)[C@H]1NC(=O)c2c(F)cccc21.
What is the InChIKey of (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
The InChIKey is RSSZGPCEDYSNDN-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H9FN2O3/c11-5-3-1-2-4-6(5)9(14)13-8(4)7(12)10(15)16/h1-3,7-8H,12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
(2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid has a molecular weight of 224.19 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(1S)-4-fluoro-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid is sourced from PubChem (CID 122401581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).