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

C14H22F2N2O2 — CID 163284040

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
SMILESC=CCOC(=O)C(C)(C)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C14H22F2N2O2/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/t10-,11+/m0/s1
InChIKeyLSGNTWKWRPDYRG-WDEREUQCSA-N
MW288.34 g/mol
LogP1.42
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

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 (PubChem CID 163284040) has the molecular formula C14H22F2N2O2 and a molecular weight of 288.34 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.

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
PubChem CID163284040
Molecular FormulaC14H22F2N2O2
Molecular Weight288.34 g/mol
Exact Mass288.16
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
SMILESC=CCOC(=O)C(C)(C)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C14H22F2N2O2/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/t10-,11+/m0/s1
InChIKeyLSGNTWKWRPDYRG-WDEREUQCSA-N
XLogP1.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Methyl 3-(6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoate
CID 156053240
Prop-2-enyl 3-(6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoate
CID 163211518
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
prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate
CID 163284099
prop-2-enyl 1-[[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]cyclopropane-1-carboxylate
CID 163284116
prop-2-enyl 4-(6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl)-2,2-dimethylbutanoate
CID 175208342
1-(2,2-dimethyl-3-oxo-3-prop-2-enoxypropyl)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 175216683
prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)
CID 175771704
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-methylcyclobutane-1-carboxylate
CID 163284143
prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate
CID 175771705
Allyl 3-[cis-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethyl-propanoate
CID 177793262
prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate
CID 167404536

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?
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 (CID 163284040) 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.
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?
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 is C=CCOC(=O)C(C)(C)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.
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?
The InChIKey is LSGNTWKWRPDYRG-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22F2N2O2/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/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?
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 has a molecular weight of 288.34 g/mol, XLogP of 1.42, 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 is sourced from PubChem (CID 163284040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).