methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

C23H21F3N2O7 — CID 11885932

IUPACmethyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3N2O7/c1-32-21(30)13-5-2-4-12(8-13)20(29)28-16-10-33-19-17(11-34-18(16)19)35-22(31)27-15-7-3-6-14(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,27,31)(H,28,29)/t16-,17+,18+,19+/m0/s1
InChIKeyGLFVFBJGMRFENJ-WJFTUGDTSA-N
MW494.42 g/mol
LogP3.01
Rot. Bonds5

About methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (PubChem CID 11885932) has the molecular formula C23H21F3N2O7 and a molecular weight of 494.42 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
PubChem CID11885932
Molecular FormulaC23H21F3N2O7
Molecular Weight494.42 g/mol
Exact Mass494.13
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3N2O7/c1-32-21(30)13-5-2-4-12(8-13)20(29)28-16-10-33-19-17(11-34-18(16)19)35-22(31)27-15-7-3-6-14(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,27,31)(H,28,29)/t16-,17+,18+,19+/m0/s1
InChIKeyGLFVFBJGMRFENJ-WJFTUGDTSA-N
XLogP3.01
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate with MolForge

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Related Compounds

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-aminobenzoate
CID 45487252
methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11879525
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883319
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883385
methyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 40467576
[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883318
methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
CID 11885935
ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate
CID 11883337
methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
CID 11885943
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 40479867
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
CID 11867559
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884085

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (CID 11885932) is methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The InChIKey is GLFVFBJGMRFENJ-WJFTUGDTSA-N. The full InChI is InChI=1S/C23H21F3N2O7/c1-32-21(30)13-5-2-4-12(8-13)20(29)28-16-10-33-19-17(11-34-18(16)19)35-22(31)27-15-7-3-6-14(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,27,31)(H,28,29)/t16-,17+,18+,19+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate has a molecular weight of 494.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 11885932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).