tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

C16H27NO5 — CID 139294826

IUPACtert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESC=C(C)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C16H27NO5/c1-10(2)11-8-17(14(18)22-15(3,4)5)13-12(11)21-9-16(13,19-6)20-7/h11-13H,1,8-9H2,2-7H3/t11-,12+,13-/m0/s1
InChIKeyNYAOKTJAXMSOBJ-XQQFMLRXSA-N
MW313.39 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 139294826) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID139294826
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESC=C(C)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C16H27NO5/c1-10(2)11-8-17(14(18)22-15(3,4)5)13-12(11)21-9-16(13,19-6)20-7/h11-13H,1,8-9H2,2-7H3/t11-,12+,13-/m0/s1
InChIKeyNYAOKTJAXMSOBJ-XQQFMLRXSA-N
XLogP2.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.19
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 139294826) is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is C=C(C)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is NYAOKTJAXMSOBJ-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H27NO5/c1-10(2)11-8-17(14(18)22-15(3,4)5)13-12(11)21-9-16(13,19-6)20-7/h11-13H,1,8-9H2,2-7H3/t11-,12+,13-/m0/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.19, 3 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)-3,3-dimethoxy-6-prop-1-en-2-yl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 139294826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).