2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid

C12H13N3O5 — CID 79331238

IUPAC2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C12H13N3O5/c16-9-4-3-7(11(19)14-9)13-12(20)8-2-1-5-15(8)6-10(17)18/h1-2,5,7H,3-4,6H2,(H,13,20)(H,17,18)(H,14,16,19)
InChIKeyGBDUPSFBCBUNSC-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.89
Rot. Bonds4

About 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79331238) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79331238
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C12H13N3O5/c16-9-4-3-7(11(19)14-9)13-12(20)8-2-1-5-15(8)6-10(17)18/h1-2,5,7H,3-4,6H2,(H,13,20)(H,17,18)(H,14,16,19)
InChIKeyGBDUPSFBCBUNSC-UHFFFAOYSA-N
XLogP-0.89
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
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-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid (CID 79331238) is 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is GBDUPSFBCBUNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-9-4-3-7(11(19)14-9)13-12(20)8-2-1-5-15(8)6-10(17)18/h1-2,5,7H,3-4,6H2,(H,13,20)(H,17,18)(H,14,16,19).
What are the key properties of 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 279.25 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79331238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).