cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate

C16H21NO6 — CID 101363044

IUPACcis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1=O
InChIInChI=1S/C16H21NO6/c1-4-10-8-16(14(20)22-2,15(21)23-3)9-11(10)13(19)17-7-5-6-12(17)18/h4,10-11H,1,5-9H2,2-3H3/t10-,11-/m1/s1
InChIKeyIPPCKXIIMKRNEG-GHMZBOCLSA-N
MW323.35 g/mol
LogP0.68
Rot. Bonds4

About cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate

cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101363044) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
PubChem CID101363044
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namecis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1=O
InChIInChI=1S/C16H21NO6/c1-4-10-8-16(14(20)22-2,15(21)23-3)9-11(10)13(19)17-7-5-6-12(17)18/h4,10-11H,1,5-9H2,2-3H3/t10-,11-/m1/s1
InChIKeyIPPCKXIIMKRNEG-GHMZBOCLSA-N
XLogP0.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-pent-4-enylcyclopentane-1-carboxylate
CID 10591880
Methyl 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1-pent-4-enylcyclopentane-1-carboxylate
CID 85197613
diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
CID 101336854
cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 101363038
cis-dimethyl (3R,4S)-3-(dimethylcarbamoyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 101363039
cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363040
cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363041
cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363042
cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363043

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (CID 101363044) is cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1=O.
What is the InChIKey of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is IPPCKXIIMKRNEG-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-10-8-16(14(20)22-2,15(21)23-3)9-11(10)13(19)17-7-5-6-12(17)18/h4,10-11H,1,5-9H2,2-3H3/t10-,11-/m1/s1.
What are the key properties of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).