[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone

C21H23NO3 — CID 162635765

IUPAC[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1cccc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)c1
InChIInChI=1S/C21H23NO3/c1-15-5-2-3-8-19(15)16-6-4-7-17(9-16)20(24)22-10-18-11-25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m0/s1
InChIKeyUMFOMUSNBXKUNE-RXVVDRJESA-N
MW337.42 g/mol
LogP2.74
Rot. Bonds3

About [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone (PubChem CID 162635765) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone
PubChem CID162635765
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1cccc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)c1
InChIInChI=1S/C21H23NO3/c1-15-5-2-3-8-19(15)16-6-4-7-17(9-16)20(24)22-10-18-11-25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m0/s1
InChIKeyUMFOMUSNBXKUNE-RXVVDRJESA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-propan-2-ylphenyl)methanone
CID 162637817
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
N-[5-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-2-methylphenyl]-2-morpholin-4-ylacetamide
CID 172660423
3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170503144
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone
CID 162637105
1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione
CID 164688436
1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 157011409
[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 124810349
[2-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 164692926
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919
[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone
CID 97420894
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone (CID 162635765) is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1cccc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)c1.
What is the InChIKey of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone?
The InChIKey is UMFOMUSNBXKUNE-RXVVDRJESA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-5-2-3-8-19(15)16-6-4-7-17(9-16)20(24)22-10-18-11-25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone?
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone has a molecular weight of 337.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 162635765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).