(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N2O5S — CID 155862683

IUPAC(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2ccsc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-19-6-4-16-15(18)14-8-12-13(20-14)2-5-17(12)9-11-3-7-21-10-11;3-2(4,5)1(6)7/h3,7,10,12-14H,2,4-6,8-9H2,1H3,(H,16,18);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyMEXWOSPVDKAGRD-NPTJMSEESA-N
MW424.44 g/mol
LogP1.88
Rot. Bonds6

About (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155862683) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155862683
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2ccsc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-19-6-4-16-15(18)14-8-12-13(20-14)2-5-17(12)9-11-3-7-21-10-11;3-2(4,5)1(6)7/h3,7,10,12-14H,2,4-6,8-9H2,1H3,(H,16,18);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyMEXWOSPVDKAGRD-NPTJMSEESA-N
XLogP1.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829873
(3aR,5R,7aR)-N-propan-2-yl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837318
(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155852600
(2S,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461058
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155839108
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461693
(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461059
(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694401
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155825657
(3aR,5S,7aR)-N-methyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380072
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155862683) is (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2ccsc2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MEXWOSPVDKAGRD-NPTJMSEESA-N. The full InChI is InChI=1S/C15H22N2O3S.C2HF3O2/c1-19-6-4-16-15(18)14-8-12-13(20-14)2-5-17(12)9-11-3-7-21-10-11;3-2(4,5)1(6)7/h3,7,10,12-14H,2,4-6,8-9H2,1H3,(H,16,18);(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 424.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).