(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride

C9H16ClNO2 — CID 10954707

IUPAC(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride
SMILESCCC[C@H]1C(=O)O[C@H]2CC[NH2+][C@@H]21.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-2-3-6-8-7(4-5-10-8)12-9(6)11;/h6-8,10H,2-5H2,1H3;1H/t6-,7+,8-;/m1./s1
InChIKeyIVCFKNYHFGNJOI-ARIDFIBWSA-N
MW205.68 g/mol
LogP-3.33
Rot. Bonds2

About (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride

(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride (PubChem CID 10954707) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride
PubChem CID10954707
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride
SMILESCCC[C@H]1C(=O)O[C@H]2CC[NH2+][C@@H]21.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-2-3-6-8-7(4-5-10-8)12-9(6)11;/h6-8,10H,2-5H2,1H3;1H/t6-,7+,8-;/m1./s1
InChIKeyIVCFKNYHFGNJOI-ARIDFIBWSA-N
XLogP-3.33
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 5-3.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride?
The IUPAC name of (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride (CID 10954707) is (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride.
What is the SMILES notation for (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride?
The canonical SMILES for (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride is CCC[C@H]1C(=O)O[C@H]2CC[NH2+][C@@H]21.[Cl-].
What is the InChIKey of (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride?
The InChIKey is IVCFKNYHFGNJOI-ARIDFIBWSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-2-3-6-8-7(4-5-10-8)12-9(6)11;/h6-8,10H,2-5H2,1H3;1H/t6-,7+,8-;/m1./s1.
What are the key properties of (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride?
(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride has a molecular weight of 205.68 g/mol, XLogP of -3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride is sourced from PubChem (CID 10954707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).