[(2S)-1-[(3aS,6R,6aR)-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 58149472

IUPAC[(2S)-1-[(3aS,6R,6aR)-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#C[C@@H]1CN(C(=O)[C@@H]([NH3+])CC(C)C)[C@H]2[C@@H]1OCC2(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+/m1/s1
InChIKeyLUGPWHAVFQLSSY-RQJABVFESA-O
MW311.40 g/mol
LogP-0.51
Rot. Bonds5

About [(2S)-1-[(3aS,6R,6aR)-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

[(2S)-1-[(3aS,6R,6aR)-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 58149472) has the molecular formula C16H27N2O4+ and a molecular weight of 311.40 g/mol. Its IUPAC name is [(2S)-1-[(3aS,6R,6aR)-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[(2S)-1-[(3aS,6R,6aR)-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 CID58149472
Molecular FormulaC16H27N2O4+
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name[(2S)-1-[(3aS,6R,6aR)-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#C[C@@H]1CN(C(=O)[C@@H]([NH3+])CC(C)C)[C@H]2[C@@H]1OCC2(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+/m1/s1
InChIKeyLUGPWHAVFQLSSY-RQJABVFESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3aS,6R,6aR)-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 [(2S)-1-[(3aS,6R,6aR)-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 58149472) is [(2S)-1-[(3aS,6R,6aR)-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 [(2S)-1-[(3aS,6R,6aR)-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 [(2S)-1-[(3aS,6R,6aR)-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#C[C@@H]1CN(C(=O)[C@@H]([NH3+])CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of [(2S)-1-[(3aS,6R,6aR)-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-RQJABVFESA-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+/m1/s1.
What are the key properties of [(2S)-1-[(3aS,6R,6aR)-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?
[(2S)-1-[(3aS,6R,6aR)-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 [(2S)-1-[(3aS,6R,6aR)-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 58149472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).