(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

C19H23NO3 — CID 100737617

IUPAC(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@@H]2C[C@@H](O)CN2Cc2ccc(CO)cc2)c1
InChIInChI=1S/C19H23NO3/c1-23-18-4-2-3-16(9-18)19-10-17(22)12-20(19)11-14-5-7-15(13-21)8-6-14/h2-9,17,19,21-22H,10-13H2,1H3/t17-,19+/m1/s1
InChIKeyQZCKZBWTPSLQBI-MJGOQNOKSA-N
MW313.40 g/mol
LogP2.50
Rot. Bonds5

About (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 100737617) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID100737617
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@@H]2C[C@@H](O)CN2Cc2ccc(CO)cc2)c1
InChIInChI=1S/C19H23NO3/c1-23-18-4-2-3-16(9-18)19-10-17(22)12-20(19)11-14-5-7-15(13-21)8-6-14/h2-9,17,19,21-22H,10-13H2,1H3/t17-,19+/m1/s1
InChIKeyQZCKZBWTPSLQBI-MJGOQNOKSA-N
XLogP2.50
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177
1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 128964270
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167793030
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-ol
CID 100736947
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481272
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350021
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-ol
CID 129481109
(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129480840
1-(1H-indol-4-ylmethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167953690

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 100737617) is (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is COc1cccc([C@@H]2C[C@@H](O)CN2Cc2ccc(CO)cc2)c1.
What is the InChIKey of (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is QZCKZBWTPSLQBI-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-18-4-2-3-16(9-18)19-10-17(22)12-20(19)11-14-5-7-15(13-21)8-6-14/h2-9,17,19,21-22H,10-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 313.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 100737617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).