[(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F3N2O5S — CID 127022763

IUPAC[(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3S.C2HF3O2/c19-15(18-6-2-8-21-18)16-5-9-20-14(16)4-7-17(12-16)11-13-3-1-10-22-13;3-2(4,5)1(6)7/h1,3,10,14H,2,4-9,11-12H2;(H,6,7)/t14-,16-;/m1./s1
InChIKeyWOSIMNBQTNZYTP-VNYZMKMESA-N
MW436.45 g/mol
LogP2.53
Rot. Bonds3

About [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022763) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022763
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name[(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3S.C2HF3O2/c19-15(18-6-2-8-21-18)16-5-9-20-14(16)4-7-17(12-16)11-13-3-1-10-22-13;3-2(4,5)1(6)7/h1,3,10,14H,2,4-9,11-12H2;(H,6,7)/t14-,16-;/m1./s1
InChIKeyWOSIMNBQTNZYTP-VNYZMKMESA-N
XLogP2.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022763) is [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WOSIMNBQTNZYTP-VNYZMKMESA-N. The full InChI is InChI=1S/C16H22N2O3S.C2HF3O2/c19-15(18-6-2-8-21-18)16-5-9-20-14(16)4-7-17(12-16)11-13-3-1-10-22-13;3-2(4,5)1(6)7/h1,3,10,14H,2,4-9,11-12H2;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).