(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one chloride

C17H27ClNO4- — CID 162134407

IUPAC(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one chloride
SMILESC#C[C@@H]1CN(C(=O)[C@@H](C)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.[Cl-]
InChIInChI=1S/C17H27NO4.ClH/c1-7-13-9-18(16(19)12(4)8-11(2)3)15-14(13)22-10-17(15,20-5)21-6;/h1,11-15H,8-10H2,2-6H3;1H/p-1/t12-,13+,14+,15-;/m0./s1
InChIKeyCBINRFMEGKVCOG-PEVLCXCCSA-M
MW344.86 g/mol
LogP-1.48
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]-2,4-dimethylpentan-1-one chloride

(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one chloride (PubChem CID 162134407) has the molecular formula C17H27ClNO4- and a molecular weight of 344.86 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]-2,4-dimethylpentan-1-one chloride.

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]-2,4-dimethylpentan-1-one chloride
PubChem CID162134407
Molecular FormulaC17H27ClNO4-
Molecular Weight344.86 g/mol
Exact Mass344.16
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]-2,4-dimethylpentan-1-one chloride
SMILESC#C[C@@H]1CN(C(=O)[C@@H](C)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.[Cl-]
InChIInChI=1S/C17H27NO4.ClH/c1-7-13-9-18(16(19)12(4)8-11(2)3)15-14(13)22-10-17(15,20-5)21-6;/h1,11-15H,8-10H2,2-6H3;1H/p-1/t12-,13+,14+,15-;/m0./s1
InChIKeyCBINRFMEGKVCOG-PEVLCXCCSA-M
XLogP-1.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
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]-2,4-dimethylpentan-1-one chloride?
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]-2,4-dimethylpentan-1-one chloride (CID 162134407) is (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one chloride.
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]-2,4-dimethylpentan-1-one chloride?
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]-2,4-dimethylpentan-1-one chloride is C#C[C@@H]1CN(C(=O)[C@@H](C)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.[Cl-].
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]-2,4-dimethylpentan-1-one chloride?
The InChIKey is CBINRFMEGKVCOG-PEVLCXCCSA-M. The full InChI is InChI=1S/C17H27NO4.ClH/c1-7-13-9-18(16(19)12(4)8-11(2)3)15-14(13)22-10-17(15,20-5)21-6;/h1,11-15H,8-10H2,2-6H3;1H/p-1/t12-,13+,14+,15-;/m0./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]-2,4-dimethylpentan-1-one chloride?
(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one chloride has a molecular weight of 344.86 g/mol, XLogP of -1.48, 5 rotatable bonds, 0 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]-2,4-dimethylpentan-1-one chloride is sourced from PubChem (CID 162134407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).