4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C12H12N2O4 — CID 59737379

IUPAC4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESN[C@H]1CC(=O)N(Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C12H12N2O4/c13-9-5-10(15)14(11(9)16)6-7-1-3-8(4-2-7)12(17)18/h1-4,9H,5-6,13H2,(H,17,18)/t9-/m0/s1
InChIKeyKVRSPHREBJVXDV-VIFPVBQESA-N
MW248.24 g/mol
LogP-0.03
Rot. Bonds3

About 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 59737379) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID59737379
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESN[C@H]1CC(=O)N(Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C12H12N2O4/c13-9-5-10(15)14(11(9)16)6-7-1-3-8(4-2-7)12(17)18/h1-4,9H,5-6,13H2,(H,17,18)/t9-/m0/s1
InChIKeyKVRSPHREBJVXDV-VIFPVBQESA-N
XLogP-0.03
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 59737379) is 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is N[C@H]1CC(=O)N(Cc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is KVRSPHREBJVXDV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O4/c13-9-5-10(15)14(11(9)16)6-7-1-3-8(4-2-7)12(17)18/h1-4,9H,5-6,13H2,(H,17,18)/t9-/m0/s1.
What are the key properties of 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59737379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).