tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

C18H27NO5 — CID 58149481

IUPACtert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C#CC3CC3)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C18H27NO5/c1-17(2,3)24-16(20)19-10-13(9-8-12-6-7-12)14-15(19)18(21-4,22-5)11-23-14/h12-15H,6-7,10-11H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyXJRVLQWPPALMPO-KFWWJZLASA-N
MW337.42 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 58149481) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID58149481
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nametert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C#CC3CC3)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C18H27NO5/c1-17(2,3)24-16(20)19-10-13(9-8-12-6-7-12)14-15(19)18(21-4,22-5)11-23-14/h12-15H,6-7,10-11H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyXJRVLQWPPALMPO-KFWWJZLASA-N
XLogP2.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 58149481) is tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is COC1(OC)CO[C@@H]2[C@H](C#CC3CC3)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is XJRVLQWPPALMPO-KFWWJZLASA-N. The full InChI is InChI=1S/C18H27NO5/c1-17(2,3)24-16(20)19-10-13(9-8-12-6-7-12)14-15(19)18(21-4,22-5)11-23-14/h12-15H,6-7,10-11H2,1-5H3/t13-,14-,15+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58149481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).