1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene

C20H31NO4 — CID 143563459

IUPAC1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene
SMILESC/C=C/[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC.C1=CCCC=C1
InChIInChI=1S/C14H23NO4.C6H8/c1-6-7-10-8-15(9-11(10)12(16)18-5)13(17)19-14(2,3)4;1-2-4-6-5-3-1/h6-7,10-11H,8-9H2,1-5H3;1-4H,5-6H2/b7-6+;/t10-,11-;/m0./s1
InChIKeyBRHVHVCSHVKJSW-GOEDJKFMSA-N
MW349.47 g/mol
LogP4.11
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene

1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene (PubChem CID 143563459) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene
PubChem CID143563459
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene
SMILESC/C=C/[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC.C1=CCCC=C1
InChIInChI=1S/C14H23NO4.C6H8/c1-6-7-10-8-15(9-11(10)12(16)18-5)13(17)19-14(2,3)4;1-2-4-6-5-3-1/h6-7,10-11H,8-9H2,1-5H3;1-4H,5-6H2/b7-6+;/t10-,11-;/m0./s1
InChIKeyBRHVHVCSHVKJSW-GOEDJKFMSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene (CID 143563459) is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene is C/C=C/[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC.C1=CCCC=C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene?
The InChIKey is BRHVHVCSHVKJSW-GOEDJKFMSA-N. The full InChI is InChI=1S/C14H23NO4.C6H8/c1-6-7-10-8-15(9-11(10)12(16)18-5)13(17)19-14(2,3)4;1-2-4-6-5-3-1/h6-7,10-11H,8-9H2,1-5H3;1-4H,5-6H2/b7-6+;/t10-,11-;/m0./s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene?
1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene has a molecular weight of 349.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene is sourced from PubChem (CID 143563459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).