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

C17H29NO5 — CID 58149468

IUPACtert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C17H29NO5/c1-11(2)8-12-9-18(15(19)23-16(3,4)5)14-13(12)22-10-17(14,20-6)21-7/h8,12-14H,9-10H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyLCVAZQXUNQFECC-MCIONIFRSA-N
MW327.42 g/mol
LogP2.58
Rot. Bonds3

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

tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 58149468) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-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-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID58149468
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C17H29NO5/c1-11(2)8-12-9-18(15(19)23-16(3,4)5)14-13(12)22-10-17(14,20-6)21-7/h8,12-14H,9-10H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyLCVAZQXUNQFECC-MCIONIFRSA-N
XLogP2.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.58
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-(2-methylprop-1-enyl)-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-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 58149468) is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-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-(2-methylprop-1-enyl)-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-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is COC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is LCVAZQXUNQFECC-MCIONIFRSA-N. The full InChI is InChI=1S/C17H29NO5/c1-11(2)8-12-9-18(15(19)23-16(3,4)5)14-13(12)22-10-17(14,20-6)21-7/h8,12-14H,9-10H2,1-7H3/t12-,13-,14+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.58, 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-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58149468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).