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

C12H19NO3 — CID 11075083

IUPACethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@H](C)CC(=O)[C@@H]2CN1C
InChIInChI=1S/C12H19NO3/c1-4-16-12(15)11-10-7(2)5-9(14)8(10)6-13(11)3/h7-8,10-11H,4-6H2,1-3H3/t7-,8+,10-,11-/m1/s1
InChIKeyUPFGLWGZHOJUCK-JZSSXWJLSA-N
MW225.29 g/mol
LogP0.70
Rot. Bonds2

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

ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 11075083) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID11075083
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@H](C)CC(=O)[C@@H]2CN1C
InChIInChI=1S/C12H19NO3/c1-4-16-12(15)11-10-7(2)5-9(14)8(10)6-13(11)3/h7-8,10-11H,4-6H2,1-3H3/t7-,8+,10-,11-/m1/s1
InChIKeyUPFGLWGZHOJUCK-JZSSXWJLSA-N
XLogP0.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

rac-2-tert-butyl 1-ethyl (1R,3aS,6aR)-4-oxo-octahydrocyclopenta[c]pyrrole-1,2-dicarboxylate
CID 70834999
2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 145466273
ethyl (3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 18636491
(1SR,2SR,5RS)-Ethyl N-Methoxycarbonyl-3-azabicyclo[3.3.0]octan-8-one-2-carboxylate
CID 19040047
butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54234569
CID 59519796
CID 59519796
CID 59519849
CID 59519849
[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid
CID 59578349
(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 70331140
ethyl 6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 83854492
ethyl (3S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 89163900
CID 90828612
CID 90828612

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate (CID 11075083) is ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2[C@H](C)CC(=O)[C@@H]2CN1C.
What is the InChIKey of ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is UPFGLWGZHOJUCK-JZSSXWJLSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-16-12(15)11-10-7(2)5-9(14)8(10)6-13(11)3/h7-8,10-11H,4-6H2,1-3H3/t7-,8+,10-,11-/m1/s1.
What are the key properties of ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 11075083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).