(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

C16H20F2N2O2S — CID 97422365

IUPAC(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(Cc1ccsc1)C2
InChIInChI=1S/C16H20F2N2O2S/c17-16(18)3-13(4-16)19-14(21)15-9-20(5-11-1-2-23-8-11)6-12(15)7-22-10-15/h1-2,8,12-13H,3-7,9-10H2,(H,19,21)/t12-,15-/m1/s1
InChIKeyCNGOHEWGOAQLHH-IUODEOHRSA-N
MW342.41 g/mol
LogP2.11
Rot. Bonds4

About (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 97422365) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID97422365
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(Cc1ccsc1)C2
InChIInChI=1S/C16H20F2N2O2S/c17-16(18)3-13(4-16)19-14(21)15-9-20(5-11-1-2-23-8-11)6-12(15)7-22-10-15/h1-2,8,12-13H,3-7,9-10H2,(H,19,21)/t12-,15-/m1/s1
InChIKeyCNGOHEWGOAQLHH-IUODEOHRSA-N
XLogP2.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

3-[[(3aR,6aR)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420518
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 124781992
(3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023920
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
(3aR,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422247
methyl 2-[[(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
CID 170511827
tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
(3aR,6aR)-N-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97474471
1,1-dimethyl-3-[7-(thiophen-3-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]urea
CID 98897633
N-[4-propan-2-yl-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 156606607
N-[[(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127023545

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 97422365) is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is O=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(Cc1ccsc1)C2.
What is the InChIKey of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is CNGOHEWGOAQLHH-IUODEOHRSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c17-16(18)3-13(4-16)19-14(21)15-9-20(5-11-1-2-23-8-11)6-12(15)7-22-10-15/h1-2,8,12-13H,3-7,9-10H2,(H,19,21)/t12-,15-/m1/s1.
What are the key properties of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 342.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 97422365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).