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

C17H25NO5 — CID 101363041

IUPACcis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C17H25NO5/c1-4-12-10-17(15(20)22-2,16(21)23-3)11-13(12)14(19)18-8-6-5-7-9-18/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyCUEHLCKJOTVVER-CHWSQXEVSA-N
MW323.39 g/mol
LogP1.54
Rot. Bonds4

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

cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101363041) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
PubChem CID101363041
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namecis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C17H25NO5/c1-4-12-10-17(15(20)22-2,16(21)23-3)11-13(12)14(19)18-8-6-5-7-9-18/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyCUEHLCKJOTVVER-CHWSQXEVSA-N
XLogP1.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate
CID 10850406
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-(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 (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (CID 101363041) is cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCCC1.
What is the InChIKey of cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is CUEHLCKJOTVVER-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H25NO5/c1-4-12-10-17(15(20)22-2,16(21)23-3)11-13(12)14(19)18-8-6-5-7-9-18/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4R)-3-ethenyl-4-(piperidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101363041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).