(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

C17H26F4N2O6 — CID 175771789

IUPAC(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
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2[C@H]1CON2C[C@H](OC(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C17H26F4N2O6/c1-15(2,3)29-14(26)22-8-17(20,21)11-9(22)7-27-23(11)6-10(28-13(18)19)16(4,5)12(24)25/h9-11,13H,6-8H2,1-5H3,(H,24,25)/t9-,10+,11+/m1/s1
InChIKeySPKDNESIBKYJER-VWYCJHECSA-N
MW430.40 g/mol
LogP2.58
Rot. Bonds6

About (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

(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 (PubChem CID 175771789) has the molecular formula C17H26F4N2O6 and a molecular weight of 430.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175771789
Molecular FormulaC17H26F4N2O6
Molecular Weight430.40 g/mol
Exact Mass430.17
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2[C@H]1CON2C[C@H](OC(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C17H26F4N2O6/c1-15(2,3)29-14(26)22-8-17(20,21)11-9(22)7-27-23(11)6-10(28-13(18)19)16(4,5)12(24)25/h9-11,13H,6-8H2,1-5H3,(H,24,25)/t9-,10+,11+/m1/s1
InChIKeySPKDNESIBKYJER-VWYCJHECSA-N
XLogP2.58
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

tert-butyl 6,6-difluoro-1-[2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771918
tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771914
tert-butyl (3aS,6aR)-6,6-difluoro-1-[(2S)-2-fluoro-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771722
tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 97290179
tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 163283898
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
tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 146272659
tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 123776384
(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-methoxy-2,2-dimethylbutanoic acid
CID 175771982
(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2[C@H]1CON2C[C@H](OC(F)F)C(C)(C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SPKDNESIBKYJER-VWYCJHECSA-N. The full InChI is InChI=1S/C17H26F4N2O6/c1-15(2,3)29-14(26)22-8-17(20,21)11-9(22)7-27-23(11)6-10(28-13(18)19)16(4,5)12(24)25/h9-11,13H,6-8H2,1-5H3,(H,24,25)/t9-,10+,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175771789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).