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

C8H12N4O4 — CID 744171

IUPACethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)/t5-,6+/m1/s1
InChIKeyPFMXTUFEXPOPKQ-RITPCOANSA-N
MW228.21 g/mol
LogP-1.46
Rot. Bonds3

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

ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate (PubChem CID 744171) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
PubChem CID744171
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)/t5-,6+/m1/s1
InChIKeyPFMXTUFEXPOPKQ-RITPCOANSA-N
XLogP-1.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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

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Related Compounds

(2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid
CID 3146910
(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)-acetylamino]-acetic acid
CID 3146913
Ethyl 2-({[3-(2-amino-2-oxoethyl)-2,4-dioxoimidazolidin-1-yl]carbonyl}amino)acetate
CID 155490328
Ethyl 2-{3-[(2-amino-2-oxoethyl)carbamoyl]-2,5-dioxoimidazolidin-1-yl}acetate
CID 155490329
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 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
CID 5021034
4,6-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 155815788
Ethyl 2-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoylamino]acetate
CID 67258355
1,2,3,7a-Tetrahydroimidazo[1,2-c][1,3]oxazole-5,7-dione
CID 141017514
ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 717825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate (CID 744171) is ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate is CCOC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate?
The InChIKey is PFMXTUFEXPOPKQ-RITPCOANSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)/t5-,6+/m1/s1.
What are the key properties of ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate?
ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate has a molecular weight of 228.21 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate is sourced from PubChem (CID 744171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).