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

C19H21F3N2O5 — CID 11883398

IUPAC[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CCC1
InChIInChI=1S/C19H21F3N2O5/c20-19(21,22)11-5-2-6-12(7-11)23-18(26)29-14-9-28-15-13(8-27-16(14)15)24-17(25)10-3-1-4-10/h2,5-7,10,13-16H,1,3-4,8-9H2,(H,23,26)(H,24,25)/t13-,14+,15+,16+/m0/s1
InChIKeyLAABUNUIWVFBJQ-ZJIFWQFVSA-N
MW414.38 g/mol
LogP2.70
Rot. Bonds4

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

[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883398) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-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-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883398
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Name[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CCC1
InChIInChI=1S/C19H21F3N2O5/c20-19(21,22)11-5-2-6-12(7-11)23-18(26)29-14-9-28-15-13(8-27-16(14)15)24-17(25)10-3-1-4-10/h2,5-7,10,13-16H,1,3-4,8-9H2,(H,23,26)(H,24,25)/t13-,14+,15+,16+/m0/s1
InChIKeyLAABUNUIWVFBJQ-ZJIFWQFVSA-N
XLogP2.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-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

[(3S,3aR,6R,6aS)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883402
[(3S,3aR,6R,6aS)-3-(cyclohexylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883983
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11883302
[(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-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883335
[(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
[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883404
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883407
methyl 2-[[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 26763399
[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883323
[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883328
[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883329

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-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-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883398) is [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-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-(cyclobutanecarbonylamino)-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-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CCC1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is LAABUNUIWVFBJQ-ZJIFWQFVSA-N. The full InChI is InChI=1S/C19H21F3N2O5/c20-19(21,22)11-5-2-6-12(7-11)23-18(26)29-14-9-28-15-13(8-27-16(14)15)24-17(25)10-3-1-4-10/h2,5-7,10,13-16H,1,3-4,8-9H2,(H,23,26)(H,24,25)/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 414.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).