[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C20H23NO4 — CID 132777180

IUPAC[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCC(O)(COc3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO4/c1-24-13-16-7-9-17(10-8-16)19(22)21-12-11-20(23,14-21)15-25-18-5-3-2-4-6-18/h2-10,23H,11-15H2,1H3
InChIKeyOTVJVJIBGNVVHT-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.49
Rot. Bonds6

About [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 132777180) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID132777180
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCC(O)(COc3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO4/c1-24-13-16-7-9-17(10-8-16)19(22)21-12-11-20(23,14-21)15-25-18-5-3-2-4-6-18/h2-10,23H,11-15H2,1H3
InChIKeyOTVJVJIBGNVVHT-UHFFFAOYSA-N
XLogP2.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-((4-Ethoxyphenoxy)methyl)phenyl)(3-methylpiperidin-1-yl)methanone
CID 2942250
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
A-349821 free base
CID 9954017
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275807
2-[3-(2-allylphenoxy)-2-hydroxypropyl]-1H-isoindole-1,3(2H)-dione
CID 2916180
4-[(4-ethoxyphenoxy)methyl]-N,N-diethylbenzamide
CID 892217
6-[2-({[4-(Furan-2-Yl)benzene-1-Carbonyl](Propan-2-Yl)amino}methyl)phenoxy]hexanoic Acid
CID 117629789
(3-Hydroxy-3-methylpiperidin-1-yl)(4-((4-methoxyphenyl)ethynyl)phenyl)methanone
CID 60204019
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 44275508
[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methanone
CID 44275553
4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-N,N-diethylbenzamide
CID 44275619
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 44275793

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 132777180) is [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CCC(O)(COc3ccccc3)C2)cc1.
What is the InChIKey of [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is OTVJVJIBGNVVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-13-16-7-9-17(10-8-16)19(22)21-12-11-20(23,14-21)15-25-18-5-3-2-4-6-18/h2-10,23H,11-15H2,1H3.
What are the key properties of [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 341.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 132777180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).