1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol

C19H23NO3 — CID 70057699

IUPAC1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)C1
InChIInChI=1S/C19H23NO3/c1-14(18(22)15-7-9-17(21)10-8-15)20-12-11-19(23,13-20)16-5-3-2-4-6-16/h2-10,14,18,21-23H,11-13H2,1H3/t14-,18+,19?/m0/s1
InChIKeyJLKTVTYLIKKBKG-BQGOGBDGSA-N
MW313.40 g/mol
LogP2.41
Rot. Bonds4

About 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol

1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol (PubChem CID 70057699) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol
PubChem CID70057699
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)C1
InChIInChI=1S/C19H23NO3/c1-14(18(22)15-7-9-17(21)10-8-15)20-12-11-19(23,13-20)16-5-3-2-4-6-16/h2-10,14,18,21-23H,11-13H2,1H3/t14-,18+,19?/m0/s1
InChIKeyJLKTVTYLIKKBKG-BQGOGBDGSA-N
XLogP2.41
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-1-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 57045332
1-[1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol
CID 21186599
4-(3,5-diiodophenyl)-1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 142950188
4-(1-hydroxy-2-piperazin-1-ylpropyl)phenol
CID 82263328
3-phenyl-1-propan-2-ylpiperidin-3-ol
CID 12689966
1-[(1S,2S)-1-hydroxy-1,2-bis(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
CID 142651220
3-phenyl-1-propan-2-ylazetidin-3-ol
CID 58547253
4-[(2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
CID 138753340
(1R,2R)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol
CID 11830572
1-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-(2-phenylethyl)piperidin-4-ol
CID 54296941
1-[1-(3-fluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 73195170
1-phenyl-2-piperazin-1-ylpropan-1-ol
CID 82264476

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol?
The IUPAC name of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol (CID 70057699) is 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol?
The canonical SMILES for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol is C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)C1.
What is the InChIKey of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol?
The InChIKey is JLKTVTYLIKKBKG-BQGOGBDGSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(18(22)15-7-9-17(21)10-8-15)20-12-11-19(23,13-20)16-5-3-2-4-6-16/h2-10,14,18,21-23H,11-13H2,1H3/t14-,18+,19?/m0/s1.
What are the key properties of 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol?
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol has a molecular weight of 313.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol is sourced from PubChem (CID 70057699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).