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

C9H14N4O4 — CID 1158234

IUPACethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C9H14N4O4/c1-2-17-5(14)3-4-13-7-6(11-9(13)16)10-8(15)12-7/h6-7H,2-4H2,1H3,(H,11,16)(H2,10,12,15)/t6-,7+/m0/s1
InChIKeyAQWPKTJJZMPBEC-NKWVEPMBSA-N
MW242.23 g/mol
LogP-1.07
Rot. Bonds4

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

ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate (PubChem CID 1158234) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
PubChem CID1158234
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Nameethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C9H14N4O4/c1-2-17-5(14)3-4-13-7-6(11-9(13)16)10-8(15)12-7/h6-7H,2-4H2,1H3,(H,11,16)(H2,10,12,15)/t6-,7+/m0/s1
InChIKeyAQWPKTJJZMPBEC-NKWVEPMBSA-N
XLogP-1.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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 3-[(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
3-(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoic acid
CID 536752
3-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoic acid
CID 535877
Methyl 3-{2,5-dioxo-octahydro-[1,3]diazolo[4,5-D]imidazol-1-YL}propanoate
CID 3411304
methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate
CID 5134832
Ethyl 3-(2-oxoimidazolidin-1-yl)propanoate
CID 14678114
2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate
CID 71154913
3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione;ethyl acetate
CID 174274583
3-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 686188
3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 686189
3-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 686190
3-[(3aR,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 686191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate (CID 1158234) is ethyl 3-[(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 ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate is CCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
The InChIKey is AQWPKTJJZMPBEC-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-17-5(14)3-4-13-7-6(11-9(13)16)10-8(15)12-7/h6-7H,2-4H2,1H3,(H,11,16)(H2,10,12,15)/t6-,7+/m0/s1.
What are the key properties of ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate?
ethyl 3-[(3aR,6aS)-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, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate is sourced from PubChem (CID 1158234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).