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

C8H12N4O4 — CID 942734

IUPACmethyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C8H12N4O4/c1-3(6(13)16-2)12-5-4(10-8(12)15)9-7(14)11-5/h3-5H,1-2H3,(H,10,15)(H2,9,11,14)/t3-,4+,5-/m1/s1
InChIKeyLUJYPQNWGYGWCB-MROZADKFSA-N
MW228.21 g/mol
LogP-1.46
Rot. Bonds2

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

methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate (PubChem CID 942734) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
PubChem CID942734
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namemethyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C8H12N4O4/c1-3(6(13)16-2)12-5-4(10-8(12)15)9-7(14)11-5/h3-5H,1-2H3,(H,10,15)(H2,9,11,14)/t3-,4+,5-/m1/s1
InChIKeyLUJYPQNWGYGWCB-MROZADKFSA-N
XLogP-1.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate with MolForge

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Related Compounds

(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetic acid ethyl ester
CID 654665
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-propionic acid
CID 3146917
2-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid
CID 3146912
methyl 2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoate
CID 3155752
Methyl 3-{2,5-dioxo-octahydro-[1,3]diazolo[4,5-D]imidazol-1-YL}propanoate
CID 3411304
methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
CID 5021034
2-(4,6-dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 16763409
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5083034
ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 717825
ethyl 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 744170
ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 744171
ethyl 2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 744173

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate (CID 942734) is methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The InChIKey is LUJYPQNWGYGWCB-MROZADKFSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3(6(13)16-2)12-5-4(10-8(12)15)9-7(14)11-5/h3-5H,1-2H3,(H,10,15)(H2,9,11,14)/t3-,4+,5-/m1/s1.
What are the key properties of methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate has a molecular weight of 228.21 g/mol, XLogP of -1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate is sourced from PubChem (CID 942734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).