tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C25H32F3NO7 — CID 25199496

IUPACtert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@@H](C/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C25H32F3NO7/c1-23(2,3)35-20(30)16(29-22(31)25(26,27)28)12-9-13-17-18(32-14-15-10-7-6-8-11-15)19-21(33-17)36-24(4,5)34-19/h6-11,13,16-19,21H,12,14H2,1-5H3,(H,29,31)/b13-9+/t16-,17-,18+,19-,21-/m1/s1
InChIKeyNOTNYNIXRPMZLX-SEZCDIADSA-N
MW515.53 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 25199496) has the molecular formula C25H32F3NO7 and a molecular weight of 515.53 g/mol. Its IUPAC name is tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID25199496
Molecular FormulaC25H32F3NO7
Molecular Weight515.53 g/mol
Exact Mass515.21
IUPAC Nametert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@@H](C/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C25H32F3NO7/c1-23(2,3)35-20(30)16(29-22(31)25(26,27)28)12-9-13-17-18(32-14-15-10-7-6-8-11-15)19-21(33-17)36-24(4,5)34-19/h6-11,13,16-19,21H,12,14H2,1-5H3,(H,29,31)/b13-9+/t16-,17-,18+,19-,21-/m1/s1
InChIKeyNOTNYNIXRPMZLX-SEZCDIADSA-N
XLogP3.78
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate with MolForge

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Related Compounds

[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76328377
[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11751118
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044
benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 139191109
methyl 2-[[(3aR,6aR)-6-acetamido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 392877
Methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 10573222
tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 135033526
[3,5-Diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4278278
benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate
CID 10529423
benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10792402
tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 11237131
tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
CID 11991848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 25199496) is tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is CC(C)(C)OC(=O)[C@@H](C/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is NOTNYNIXRPMZLX-SEZCDIADSA-N. The full InChI is InChI=1S/C25H32F3NO7/c1-23(2,3)35-20(30)16(29-22(31)25(26,27)28)12-9-13-17-18(32-14-15-10-7-6-8-11-15)19-21(33-17)36-24(4,5)34-19/h6-11,13,16-19,21H,12,14H2,1-5H3,(H,29,31)/b13-9+/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 515.53 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 25199496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).