cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate

C16H19NO7 — CID 101363038

IUPACcis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1C(=O)CCC1=O
InChIInChI=1S/C16H19NO7/c1-4-9-7-16(14(21)23-2,15(22)24-3)8-10(9)13(20)17-11(18)5-6-12(17)19/h4,9-10H,1,5-8H2,2-3H3/t9-,10-/m1/s1
InChIKeyBXRZWQSDKGXCCM-NXEZZACHSA-N
MW337.33 g/mol
LogP0.21
Rot. Bonds4

About cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate

cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 101363038) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID101363038
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namecis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1C(=O)CCC1=O
InChIInChI=1S/C16H19NO7/c1-4-9-7-16(14(21)23-2,15(22)24-3)8-10(9)13(20)17-11(18)5-6-12(17)19/h4,9-10H,1,5-8H2,2-3H3/t9-,10-/m1/s1
InChIKeyBXRZWQSDKGXCCM-NXEZZACHSA-N
XLogP0.21
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
cis-dimethyl (3S,4R)-3-ethenyl-4-(2-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363044

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate (CID 101363038) is cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1C(=O)CCC1=O.
What is the InChIKey of cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is BXRZWQSDKGXCCM-NXEZZACHSA-N. The full InChI is InChI=1S/C16H19NO7/c1-4-9-7-16(14(21)23-2,15(22)24-3)8-10(9)13(20)17-11(18)5-6-12(17)19/h4,9-10H,1,5-8H2,2-3H3/t9-,10-/m1/s1.
What are the key properties of cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 337.33 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3R,4S)-3-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101363038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).