(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H25N3O5 — CID 120683431

IUPAC(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCN1C(=O)NC2(CCCC2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H25N3O5/c22-13(20-10-12-4-3-6-17(12,11-20)15(24)25)5-9-21-14(23)18(19-16(21)26)7-1-2-8-18/h12H,1-11H2,(H,19,26)(H,24,25)/t12-,17+/m0/s1
InChIKeyWEMFPTOWNBCZQM-YVEFUNNKSA-N
MW363.41 g/mol
LogP0.95
Rot. Bonds4

About (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683431) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683431
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCN1C(=O)NC2(CCCC2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H25N3O5/c22-13(20-10-12-4-3-6-17(12,11-20)15(24)25)5-9-21-14(23)18(19-16(21)26)7-1-2-8-18/h12H,1-11H2,(H,19,26)(H,24,25)/t12-,17+/m0/s1
InChIKeyWEMFPTOWNBCZQM-YVEFUNNKSA-N
XLogP0.95
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682524
(3aS,6aR)-2-[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682220
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35809666
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679946
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 122147866
(3aS,6aR)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684023
(3aS,6aR)-2-[3-(cyclopropylmethoxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682096
3-[3-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124688347

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683431) is (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WEMFPTOWNBCZQM-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H25N3O5/c22-13(20-10-12-4-3-6-17(12,11-20)15(24)25)5-9-21-14(23)18(19-16(21)26)7-1-2-8-18/h12H,1-11H2,(H,19,26)(H,24,25)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).