prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride

C14H23ClF2N2O2 — CID 163284039

IUPACprop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride
SMILESC=CCOC(=O)C(C)(C)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.Cl
InChIInChI=1S/C14H22F2N2O2.ClH/c1-4-7-20-12(19)13(2,3)9-18-6-5-10-11(18)14(15,16)8-17-10;/h4,10-11,17H,1,5-9H2,2-3H3;1H/t10-,11+;/m0./s1
InChIKeyYGIWFVZADSFDFJ-VZXYPILPSA-N
MW324.80 g/mol
LogP1.85
Rot. Bonds5

About prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride

prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 163284039) has the molecular formula C14H23ClF2N2O2 and a molecular weight of 324.80 g/mol. Its IUPAC name is prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride
PubChem CID163284039
Molecular FormulaC14H23ClF2N2O2
Molecular Weight324.80 g/mol
Exact Mass324.14
IUPAC Nameprop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride
SMILESC=CCOC(=O)C(C)(C)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.Cl
InChIInChI=1S/C14H22F2N2O2.ClH/c1-4-7-20-12(19)13(2,3)9-18-6-5-10-11(18)14(15,16)8-17-10;/h4,10-11,17H,1,5-9H2,2-3H3;1H/t10-,11+;/m0./s1
InChIKeyYGIWFVZADSFDFJ-VZXYPILPSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride (CID 163284039) is prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride is C=CCOC(=O)C(C)(C)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.Cl.
What is the InChIKey of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is YGIWFVZADSFDFJ-VZXYPILPSA-N. The full InChI is InChI=1S/C14H22F2N2O2.ClH/c1-4-7-20-12(19)13(2,3)9-18-6-5-10-11(18)14(15,16)8-17-10;/h4,10-11,17H,1,5-9H2,2-3H3;1H/t10-,11+;/m0./s1.
What are the key properties of prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride?
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 324.80 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 163284039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).