1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid

C10H11N3O5 — CID 20787414

IUPAC1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C1NC(=O)C(=CN2CCCC2C(=O)O)C(=O)N1
InChIInChI=1S/C10H11N3O5/c14-7-5(8(15)12-10(18)11-7)4-13-3-1-2-6(13)9(16)17/h4,6H,1-3H2,(H,16,17)(H2,11,12,14,15,18)
InChIKeyIFLMOVONCRBDRZ-UHFFFAOYSA-N
MW253.21 g/mol
LogP-1.21
Rot. Bonds2

About 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 20787414) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid
PubChem CID20787414
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C1NC(=O)C(=CN2CCCC2C(=O)O)C(=O)N1
InChIInChI=1S/C10H11N3O5/c14-7-5(8(15)12-10(18)11-7)4-13-3-1-2-6(13)9(16)17/h4,6H,1-3H2,(H,16,17)(H2,11,12,14,15,18)
InChIKeyIFLMOVONCRBDRZ-UHFFFAOYSA-N
XLogP-1.21
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid (CID 20787414) is 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid is O=C1NC(=O)C(=CN2CCCC2C(=O)O)C(=O)N1.
What is the InChIKey of 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IFLMOVONCRBDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c14-7-5(8(15)12-10(18)11-7)4-13-3-1-2-6(13)9(16)17/h4,6H,1-3H2,(H,16,17)(H2,11,12,14,15,18).
What are the key properties of 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of -1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20787414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).