diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H29NO5 — CID 86706793

IUPACdiphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O)ccc21.OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1
InChIInChI=1S/C17H19NO.C10H10O4/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15;11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-6,8-11,16,18-19H,7,12-13H2;1-2,4,6,11H,3,5H2,(H,12,13)/t16-;6-/m11/s1
InChIKeyDJADQCUGARHUJK-ARTSDUBASA-N
MW447.53 g/mol
LogP4.02
Rot. Bonds5

About diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86706793) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Namediphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86706793
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Namediphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O)ccc21.OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1
InChIInChI=1S/C17H19NO.C10H10O4/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15;11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-6,8-11,16,18-19H,7,12-13H2;1-2,4,6,11H,3,5H2,(H,12,13)/t16-;6-/m11/s1
InChIKeyDJADQCUGARHUJK-ARTSDUBASA-N
XLogP4.02
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
diphenyl-[(2S)-pyrrolidin-2-yl]methanol;trimethyl(trimethylsilyloxy)silane
CID 138393439
bis(3,5-diphenylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 59628921
cyclohexyl-phenyl-pyrrolidin-2-ylmethanol
CID 166041148
3-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-6-ol
CID 89014966
2-[1-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)piperidin-2-yl]acetic acid
CID 65063196
dinaphthalen-2-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 2733810
bis(4-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 6544419
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2-[(3S,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71613521

Frequently Asked Questions

What is the IUPAC name of diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86706793) is diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O)ccc21.OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1.
What is the InChIKey of diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DJADQCUGARHUJK-ARTSDUBASA-N. The full InChI is InChI=1S/C17H19NO.C10H10O4/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15;11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-6,8-11,16,18-19H,7,12-13H2;1-2,4,6,11H,3,5H2,(H,12,13)/t16-;6-/m11/s1.
What are the key properties of diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 447.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[(2R)-pyrrolidin-2-yl]methanol;2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86706793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).