2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid

C11H13N3O5 — CID 171472379

IUPAC2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESNC[C@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)O
InChIInChI=1S/C11H13N3O5/c12-4-6-3-7(11(19)13(6)5-10(17)18)14-8(15)1-2-9(14)16/h1-2,6-7H,3-5,12H2,(H,17,18)/t6-,7-/m1/s1
InChIKeyCAPGMGQKUUKOFJ-RNFRBKRXSA-N
MW267.24 g/mol
LogP-2.08
Rot. Bonds4

About 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid

2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 171472379) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID171472379
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESNC[C@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)O
InChIInChI=1S/C11H13N3O5/c12-4-6-3-7(11(19)13(6)5-10(17)18)14-8(15)1-2-9(14)16/h1-2,6-7H,3-5,12H2,(H,17,18)/t6-,7-/m1/s1
InChIKeyCAPGMGQKUUKOFJ-RNFRBKRXSA-N
XLogP-2.08
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid (CID 171472379) is 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid is NC[C@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is CAPGMGQKUUKOFJ-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H13N3O5/c12-4-6-3-7(11(19)13(6)5-10(17)18)14-8(15)1-2-9(14)16/h1-2,6-7H,3-5,12H2,(H,17,18)/t6-,7-/m1/s1.
What are the key properties of 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 267.24 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 171472379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).