prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate

C13H20F2N2O4 — CID 175771746

IUPACprop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate
SMILESC=CCOC(=O)C(O)(CC)CN1OC[C@H]2NCC(F)(F)[C@H]21
InChIInChI=1S/C13H20F2N2O4/c1-3-5-20-11(18)12(19,4-2)8-17-10-9(6-21-17)16-7-13(10,14)15/h3,9-10,16,19H,1,4-8H2,2H3/t9-,10+,12?/m1/s1
InChIKeyUQKIQLPXVAAUQC-WFCWDVHWSA-N
MW306.31 g/mol
LogP0.08
Rot. Bonds6

About prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate

prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate (PubChem CID 175771746) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate
PubChem CID175771746
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Nameprop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate
SMILESC=CCOC(=O)C(O)(CC)CN1OC[C@H]2NCC(F)(F)[C@H]21
InChIInChI=1S/C13H20F2N2O4/c1-3-5-20-11(18)12(19,4-2)8-17-10-9(6-21-17)16-7-13(10,14)15/h3,9-10,16,19H,1,4-8H2,2H3/t9-,10+,12?/m1/s1
InChIKeyUQKIQLPXVAAUQC-WFCWDVHWSA-N
XLogP0.08
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate with MolForge

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Related Compounds

prop-2-enyl (3R)-4-[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-3-(difluoromethoxy)-2,2-dimethylbutanoate
CID 175771806
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
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-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate
CID 167404623
prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate
CID 163284123
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
prop-2-enyl 2,2-dibromobutanoate
CID 88675636
4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
CID 172701655
bis(prop-2-enyl) 2-(aminooxymethyl)-2-methylpropanedioate
CID 121263061

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate?
The IUPAC name of prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate (CID 175771746) is prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate.
What is the SMILES notation for prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate?
The canonical SMILES for prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate is C=CCOC(=O)C(O)(CC)CN1OC[C@H]2NCC(F)(F)[C@H]21.
What is the InChIKey of prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate?
The InChIKey is UQKIQLPXVAAUQC-WFCWDVHWSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-3-5-20-11(18)12(19,4-2)8-17-10-9(6-21-17)16-7-13(10,14)15/h3,9-10,16,19H,1,4-8H2,2H3/t9-,10+,12?/m1/s1.
What are the key properties of prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate?
prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate has a molecular weight of 306.31 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate is sourced from PubChem (CID 175771746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).