diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate

C17H27NO5 — CID 101336854

IUPACdiethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@]1(C)CC(C(=O)OCC)(C(=O)OCC)CC1C(=O)N(C)C
InChIInChI=1S/C17H27NO5/c1-7-16(4)11-17(14(20)22-8-2,15(21)23-9-3)10-12(16)13(19)18(5)6/h7,12H,1,8-11H2,2-6H3/t12?,16-/m1/s1
InChIKeyVJKBXBOGHPSHOC-PVQCJRHBSA-N
MW325.41 g/mol
LogP1.79
Rot. Bonds6

About diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate

diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 101336854) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID101336854
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Namediethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@]1(C)CC(C(=O)OCC)(C(=O)OCC)CC1C(=O)N(C)C
InChIInChI=1S/C17H27NO5/c1-7-16(4)11-17(14(20)22-8-2,15(21)23-9-3)10-12(16)13(19)18(5)6/h7,12H,1,8-11H2,2-6H3/t12?,16-/m1/s1
InChIKeyVJKBXBOGHPSHOC-PVQCJRHBSA-N
XLogP1.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.79
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

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-oxopyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363044

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate (CID 101336854) is diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate is C=C[C@]1(C)CC(C(=O)OCC)(C(=O)OCC)CC1C(=O)N(C)C.
What is the InChIKey of diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is VJKBXBOGHPSHOC-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H27NO5/c1-7-16(4)11-17(14(20)22-8-2,15(21)23-9-3)10-12(16)13(19)18(5)6/h7,12H,1,8-11H2,2-6H3/t12?,16-/m1/s1.
What are the key properties of diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-4-(dimethylcarbamoyl)-3-ethenyl-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101336854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).