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

C15H22F4N2O4 — CID 175771806

IUPACprop-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
SMILESC=CCOC(=O)C(C)(C)[C@H](CN1OC[C@H]2NCC(F)(F)[C@H]21)OC(F)F
InChIInChI=1S/C15H22F4N2O4/c1-4-5-23-12(22)14(2,3)10(25-13(16)17)6-21-11-9(7-24-21)20-8-15(11,18)19/h4,9-11,13,20H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyBIZVJBHAXHYSGR-VWYCJHECSA-N
MW370.34 g/mol
LogP1.57
Rot. Bonds8

About 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

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 (PubChem CID 175771806) has the molecular formula C15H22F4N2O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID175771806
Molecular FormulaC15H22F4N2O4
Molecular Weight370.34 g/mol
Exact Mass370.15
IUPAC Nameprop-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
SMILESC=CCOC(=O)C(C)(C)[C@H](CN1OC[C@H]2NCC(F)(F)[C@H]21)OC(F)F
InChIInChI=1S/C15H22F4N2O4/c1-4-5-23-12(22)14(2,3)10(25-13(16)17)6-21-11-9(7-24-21)20-8-15(11,18)19/h4,9-11,13,20H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyBIZVJBHAXHYSGR-VWYCJHECSA-N
XLogP1.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
(3R)-4-[(3aS,6aS)-6,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-(difluoromethoxy)-2,2-dimethylbutanoic acid
CID 175771789
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
bis(prop-2-enyl) 2-(aminooxymethyl)-2-methylpropanedioate
CID 121263061
tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771715
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
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-chloro-2-methylpropanoate
CID 21285838
prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
CID 87523010
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(C)(C)[C@H](CN1OC[C@H]2NCC(F)(F)[C@H]21)OC(F)F.
What is the InChIKey of 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?
The InChIKey is BIZVJBHAXHYSGR-VWYCJHECSA-N. The full InChI is InChI=1S/C15H22F4N2O4/c1-4-5-23-12(22)14(2,3)10(25-13(16)17)6-21-11-9(7-24-21)20-8-15(11,18)19/h4,9-11,13,20H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.34 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175771806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).