ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C10H15NO3 — CID 131857680

IUPACethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@H]1CNC2=O
InChIInChI=1S/C10H15NO3/c1-2-14-9(13)10-5-3-4-7(10)6-11-8(10)12/h7H,2-6H2,1H3,(H,11,12)/t7-,10+/m0/s1
InChIKeyNOAMBHNXCFZDKC-OIBJUYFYSA-N
MW197.23 g/mol
LogP0.47
Rot. Bonds2

About ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 131857680) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID131857680
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@H]1CNC2=O
InChIInChI=1S/C10H15NO3/c1-2-14-9(13)10-5-3-4-7(10)6-11-8(10)12/h7H,2-6H2,1H3,(H,11,12)/t7-,10+/m0/s1
InChIKeyNOAMBHNXCFZDKC-OIBJUYFYSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
ethyl tricyclo[5.2.1.02,6]dec-6-ene-2-carboxylate
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ethyl 2-methyl-1-(methylamino)cyclopentane-1-carboxylate
CID 65045182
ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
CID 10609849
ethyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 155893446
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
ethyl tricyclo[5.3.0.02,9]dec-1(10)-ene-2-carboxylate
CID 140793649
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 2-amino-1-cyclopentyl-2-methylcyclopropane-1-carboxylate
CID 174606518
ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate
CID 118293173

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 131857680) is ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is CCOC(=O)[C@]12CCC[C@H]1CNC2=O.
What is the InChIKey of ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is NOAMBHNXCFZDKC-OIBJUYFYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-9(13)10-5-3-4-7(10)6-11-8(10)12/h7H,2-6H2,1H3,(H,11,12)/t7-,10+/m0/s1.
What are the key properties of ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 131857680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).