2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate

C16H23NO4 — CID 69454463

IUPAC2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate
SMILESC=CCOC(=O)C1=CCC2CN(C(=O)OC(C)(C)C)CC12
InChIInChI=1S/C16H23NO4/c1-5-8-20-14(18)12-7-6-11-9-17(10-13(11)12)15(19)21-16(2,3)4/h5,7,11,13H,1,6,8-10H2,2-4H3
InChIKeyUPUGWRLJVKZVMV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.53
Rot. Bonds3

About 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate (PubChem CID 69454463) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate
PubChem CID69454463
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate
SMILESC=CCOC(=O)C1=CCC2CN(C(=O)OC(C)(C)C)CC12
InChIInChI=1S/C16H23NO4/c1-5-8-20-14(18)12-7-6-11-9-17(10-13(11)12)15(19)21-16(2,3)4/h5,7,11,13H,1,6,8-10H2,2-4H3
InChIKeyUPUGWRLJVKZVMV-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.53
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 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate (CID 69454463) is 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate is C=CCOC(=O)C1=CCC2CN(C(=O)OC(C)(C)C)CC12.
What is the InChIKey of 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate?
The InChIKey is UPUGWRLJVKZVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-8-20-14(18)12-7-6-11-9-17(10-13(11)12)15(19)21-16(2,3)4/h5,7,11,13H,1,6,8-10H2,2-4H3.
What are the key properties of 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-prop-2-enyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 69454463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).