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

C13H23NO5 — CID 145477109

IUPACtert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)COC2CCN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(15)14-7-6-9-10(14)13(16-4,17-5)8-18-9/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1
InChIKeyIQTRUFCLKCDCCW-AXDSSHIGSA-N
MW273.33 g/mol
LogP1.38
Rot. Bonds2

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

tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 145477109) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID145477109
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nametert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)COC2CCN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(15)14-7-6-9-10(14)13(16-4,17-5)8-18-9/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1
InChIKeyIQTRUFCLKCDCCW-AXDSSHIGSA-N
XLogP1.38
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 145477109) is tert-butyl (3aS)-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)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is COC1(OC)COC2CCN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is IQTRUFCLKCDCCW-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(15)14-7-6-9-10(14)13(16-4,17-5)8-18-9/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 145477109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).