[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C17H19F3N2O6 — CID 11883391

IUPAC[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCOCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O6/c1-25-8-13(23)22-11-6-26-15-12(7-27-14(11)15)28-16(24)21-10-4-2-3-9(5-10)17(18,19)20/h2-5,11-12,14-15H,6-8H2,1H3,(H,21,24)(H,22,23)/t11-,12+,14+,15+/m0/s1
InChIKeyTXOWTTLLFICIKJ-CTHBEMJXSA-N
MW404.34 g/mol
LogP1.55
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883391) has the molecular formula C17H19F3N2O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883391
Molecular FormulaC17H19F3N2O6
Molecular Weight404.34 g/mol
Exact Mass404.12
IUPAC Name[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCOCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O6/c1-25-8-13(23)22-11-6-26-15-12(7-27-14(11)15)28-16(24)21-10-4-2-3-9(5-10)17(18,19)20/h2-5,11-12,14-15H,6-8H2,1H3,(H,21,24)(H,22,23)/t11-,12+,14+,15+/m0/s1
InChIKeyTXOWTTLLFICIKJ-CTHBEMJXSA-N
XLogP1.55
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73133063
[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884323
[(3R,3aR,6R,6aR)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 163177406
[(3S,3aR,6R,6aS)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884582
[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73139843
[(3S,3aS,6S,6aS)-3-[(4-tert-butylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 162809653
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 74699955
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 162838605
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884115
[3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 74685812

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883391) is [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is TXOWTTLLFICIKJ-CTHBEMJXSA-N. The full InChI is InChI=1S/C17H19F3N2O6/c1-25-8-13(23)22-11-6-26-15-12(7-27-14(11)15)28-16(24)21-10-4-2-3-9(5-10)17(18,19)20/h2-5,11-12,14-15H,6-8H2,1H3,(H,21,24)(H,22,23)/t11-,12+,14+,15+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 404.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).