4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate

C8H11N4O4- — CID 6948548

IUPAC4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)N[C@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t5-,6-/m1/s1
InChIKeyHSVUDFVAYXDLST-PHDIDXHHSA-M
MW227.20 g/mol
LogP-2.49
Rot. Bonds4

About 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate

4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate (PubChem CID 6948548) has the molecular formula C8H11N4O4- and a molecular weight of 227.20 g/mol. Its IUPAC name is 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate.

Molecular Properties

Compound Name4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
PubChem CID6948548
Molecular FormulaC8H11N4O4-
Molecular Weight227.20 g/mol
Exact Mass227.08
IUPAC Name4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)N[C@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t5-,6-/m1/s1
InChIKeyHSVUDFVAYXDLST-PHDIDXHHSA-M
XLogP-2.49
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071327
2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071328
2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid
CID 7021952
4-(propan-2-yloxymethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 66779108
3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate
CID 6921327
(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 7298356
4-(2-methylbutyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 18339352
2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide
CID 714782
6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoate
CID 25244917
potassium 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 172866330
copper;zinc;bis(decanedioate)
CID 24880289
4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate
CID 11869835

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
The IUPAC name of 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate (CID 6948548) is 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate.
What is the SMILES notation for 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
The canonical SMILES for 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate is O=C([O-])CCCN1C(=O)N[C@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
The InChIKey is HSVUDFVAYXDLST-PHDIDXHHSA-M. The full InChI is InChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t5-,6-/m1/s1.
What are the key properties of 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate has a molecular weight of 227.20 g/mol, XLogP of -2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate is sourced from PubChem (CID 6948548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).