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

C9H14N4O4 — CID 717825

IUPACethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C9H14N4O4/c1-3-17-7(14)4(2)13-6-5(11-9(13)16)10-8(15)12-6/h4-6H,3H2,1-2H3,(H,11,16)(H2,10,12,15)/t4-,5+,6-/m0/s1
InChIKeyBBAJGOKBWSFHKI-JKUQZMGJSA-N
MW242.23 g/mol
LogP-1.07
Rot. Bonds3

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

ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate (PubChem CID 717825) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
PubChem CID717825
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Nameethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C9H14N4O4/c1-3-17-7(14)4(2)13-6-5(11-9(13)16)10-8(15)12-6/h4-6H,3H2,1-2H3,(H,11,16)(H2,10,12,15)/t4-,5+,6-/m0/s1
InChIKeyBBAJGOKBWSFHKI-JKUQZMGJSA-N
XLogP-1.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
(2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 905842
methyl (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 942734
ethyl 3-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 1158232
ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 1158234
ethyl 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 1158235

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate (CID 717825) is ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The InChIKey is BBAJGOKBWSFHKI-JKUQZMGJSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-17-7(14)4(2)13-6-5(11-9(13)16)10-8(15)12-6/h4-6H,3H2,1-2H3,(H,11,16)(H2,10,12,15)/t4-,5+,6-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate has a molecular weight of 242.23 g/mol, XLogP of -1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate is sourced from PubChem (CID 717825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).