[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium

C16H27N2O4+ — CID 143961892

IUPAC[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium
SMILESC#CC1CN(C(=O)C([NH3+])CC(C)C)[C@H]2C1OCC2(OC)OC
InChIInChI=1S/C16H26N2O4/c1-6-11-8-18(15(19)12(17)7-10(2)3)14-13(11)22-9-16(14,20-4)21-5/h1,10-14H,7-9,17H2,2-5H3/p+1/t11?,12?,13?,14-/m0/s1
InChIKeyLUGPWHAVFQLSSY-XOZUOACSSA-O
MW311.40 g/mol
LogP-0.51
Rot. Bonds5

About [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium

[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium (PubChem CID 143961892) has the molecular formula C16H27N2O4+ and a molecular weight of 311.40 g/mol. Its IUPAC name is [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium
PubChem CID143961892
Molecular FormulaC16H27N2O4+
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium
SMILESC#CC1CN(C(=O)C([NH3+])CC(C)C)[C@H]2C1OCC2(OC)OC
InChIInChI=1S/C16H26N2O4/c1-6-11-8-18(15(19)12(17)7-10(2)3)14-13(11)22-9-16(14,20-4)21-5/h1,10-14H,7-9,17H2,2-5H3/p+1/t11?,12?,13?,14-/m0/s1
InChIKeyLUGPWHAVFQLSSY-XOZUOACSSA-O
XLogP-0.51
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium?
The IUPAC name of [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium (CID 143961892) is [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium?
The canonical SMILES for [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium is C#CC1CN(C(=O)C([NH3+])CC(C)C)[C@H]2C1OCC2(OC)OC.
What is the InChIKey of [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium?
The InChIKey is LUGPWHAVFQLSSY-XOZUOACSSA-O. The full InChI is InChI=1S/C16H26N2O4/c1-6-11-8-18(15(19)12(17)7-10(2)3)14-13(11)22-9-16(14,20-4)21-5/h1,10-14H,7-9,17H2,2-5H3/p+1/t11?,12?,13?,14-/m0/s1.
What are the key properties of [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium?
[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium has a molecular weight of 311.40 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 143961892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).