methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate

C18H21NO6 — CID 71538810

IUPACmethyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(CC2CC3=C(C2)C(=O)N(C)C3=O)CC=C[C@H]1OC(C)=O
InChIInChI=1S/C18H21NO6/c1-10(20)25-14-5-4-6-18(14,17(23)24-3)9-11-7-12-13(8-11)16(22)19(2)15(12)21/h4-5,11,14H,6-9H2,1-3H3/t14-,18+/m1/s1
InChIKeyASBGGOBDZKSMOM-KDOFPFPSSA-N
MW347.37 g/mol
LogP1.13
Rot. Bonds4

About methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate

methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate (PubChem CID 71538810) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate
PubChem CID71538810
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(CC2CC3=C(C2)C(=O)N(C)C3=O)CC=C[C@H]1OC(C)=O
InChIInChI=1S/C18H21NO6/c1-10(20)25-14-5-4-6-18(14,17(23)24-3)9-11-7-12-13(8-11)16(22)19(2)15(12)21/h4-5,11,14H,6-9H2,1-3H3/t14-,18+/m1/s1
InChIKeyASBGGOBDZKSMOM-KDOFPFPSSA-N
XLogP1.13
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2R)-2-acetyloxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopent-3-ene-1-carboxylate
CID 67024439
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
CID 101385492
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
CID 10954465
[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate
CID 5255926
(1',3'-dioxospiro[2,5-dihydropyran-6,2'-indene]-2-yl) acetate
CID 15584921
methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate
CID 178096699
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
CID 174263280

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate (CID 71538810) is methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate is COC(=O)[C@]1(CC2CC3=C(C2)C(=O)N(C)C3=O)CC=C[C@H]1OC(C)=O.
What is the InChIKey of methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is ASBGGOBDZKSMOM-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21NO6/c1-10(20)25-14-5-4-6-18(14,17(23)24-3)9-11-7-12-13(8-11)16(22)19(2)15(12)21/h4-5,11,14H,6-9H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate?
methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 71538810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).