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

C18H25NO7 — CID 101363042

IUPACcis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C18H25NO7/c1-5-11-9-18(16(22)25-3,17(23)26-4)10-12(11)14(20)19-8-6-7-13(19)15(21)24-2/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13?/m1/s1
InChIKeyLNSHPEHOSSHQCW-ZNRZSNADSA-N
MW367.40 g/mol
LogP0.69
Rot. Bonds5

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

cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101363042) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
PubChem CID101363042
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Namecis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C18H25NO7/c1-5-11-9-18(16(22)25-3,17(23)26-4)10-12(11)14(20)19-8-6-7-13(19)15(21)24-2/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13?/m1/s1
InChIKeyLNSHPEHOSSHQCW-ZNRZSNADSA-N
XLogP0.69
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(2,5-dioxopyrrolidine-1-carbonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 101363038
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-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-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate (CID 101363042) is cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C(=O)N1CCCC1C(=O)OC.
What is the InChIKey of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is LNSHPEHOSSHQCW-ZNRZSNADSA-N. The full InChI is InChI=1S/C18H25NO7/c1-5-11-9-18(16(22)25-3,17(23)26-4)10-12(11)14(20)19-8-6-7-13(19)15(21)24-2/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13?/m1/s1.
What are the key properties of cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4R)-3-ethenyl-4-(2-methoxycarbonylpyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101363042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).