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

C16H23NO5 — CID 101363040

IUPACcis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C16H23NO5/c1-4-11-9-16(14(19)21-2,15(20)22-3)10-12(11)13(18)17-7-5-6-8-17/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyGIJAVCACEJVTCJ-VXGBXAGGSA-N
MW309.36 g/mol
LogP1.15
Rot. Bonds4

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

cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101363040) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
PubChem CID101363040
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namecis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C16H23NO5/c1-4-11-9-16(14(19)21-2,15(20)22-3)10-12(11)13(18)17-7-5-6-8-17/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyGIJAVCACEJVTCJ-VXGBXAGGSA-N
XLogP1.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.15
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'}

Analyze cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-dimethyl (3R,4S)-3-(dimethylcarbamoyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 101363039
[(1S,2S)-2-ethenylcyclopropyl]-pyrrolidin-1-ylmethanone
CID 143898031
[2-(pyrrolidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131791
azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
CID 109140675
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate
CID 51031098
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (CID 101363040) is cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1.
What is the InChIKey of cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is GIJAVCACEJVTCJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-11-9-16(14(19)21-2,15(20)22-3)10-12(11)13(18)17-7-5-6-8-17/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 1.15, 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-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101363040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).