[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C22H29F3N2O5 — CID 127023687

IUPAC[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CN1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c1-24-17-7-3-2-6-16(17)13-21-11-8-15-12-18(25-19(15)14-21)20(23)22-9-4-5-10-22;3-2(4,5)1(6)7/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;(H,6,7)/t15-,18-,19-;/m0./s1
InChIKeyQPTZBWGDJHTTMP-HIKKPYDISA-N
MW458.48 g/mol
LogP2.93
Rot. Bonds4

About [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023687) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023687
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CN1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c1-24-17-7-3-2-6-16(17)13-21-11-8-15-12-18(25-19(15)14-21)20(23)22-9-4-5-10-22;3-2(4,5)1(6)7/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;(H,6,7)/t15-,18-,19-;/m0./s1
InChIKeyQPTZBWGDJHTTMP-HIKKPYDISA-N
XLogP2.93
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97364879
[(2S,3aS,7aS)-6-[(2-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366673
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474
[(2R,3aS,7aR)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366906
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[(2S,3aS,7aR)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828821
[(2R,3aS,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831711
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
2-[(1R,3aR,7aR)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155825750
(2R,3aS,7aR)-6-[(2-methoxy-3-pyridinyl)methyl]-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366937
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 127023687) is [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is COc1ccccc1CN1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QPTZBWGDJHTTMP-HIKKPYDISA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c1-24-17-7-3-2-6-16(17)13-21-11-8-15-12-18(25-19(15)14-21)20(23)22-9-4-5-10-22;3-2(4,5)1(6)7/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;(H,6,7)/t15-,18-,19-;/m0./s1.
What are the key properties of [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).