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

C16H26BrNO5 — CID 90756071

IUPACtert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)COC2C(C=C(C)Br)CN(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C16H26BrNO5/c1-10(17)7-11-8-18(14(19)23-15(2,3)4)13-12(11)22-9-16(13,20-5)21-6/h7,11-13H,8-9H2,1-6H3
InChIKeyHNLYXKKRFGNAIC-UHFFFAOYSA-N
MW392.29 g/mol
LogP2.91
Rot. Bonds3

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

tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 90756071) has the molecular formula C16H26BrNO5 and a molecular weight of 392.29 g/mol. Its IUPAC name is tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID90756071
Molecular FormulaC16H26BrNO5
Molecular Weight392.29 g/mol
Exact Mass391.10
IUPAC Nametert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)COC2C(C=C(C)Br)CN(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C16H26BrNO5/c1-10(17)7-11-8-18(14(19)23-15(2,3)4)13-12(11)22-9-16(13,20-5)21-6/h7,11-13H,8-9H2,1-6H3
InChIKeyHNLYXKKRFGNAIC-UHFFFAOYSA-N
XLogP2.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.91
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 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 90756071) is tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is COC1(OC)COC2C(C=C(C)Br)CN(C(=O)OC(C)(C)C)C21.
What is the InChIKey of tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is HNLYXKKRFGNAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO5/c1-10(17)7-11-8-18(14(19)23-15(2,3)4)13-12(11)22-9-16(13,20-5)21-6/h7,11-13H,8-9H2,1-6H3.
What are the key properties of tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 90756071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).