2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid

C19H21NO4 — CID 125441615

IUPAC2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CC[C@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO4/c21-19(22)14-23-16-8-6-15(7-9-16)12-20-11-10-18(13-20)24-17-4-2-1-3-5-17/h1-9,18H,10-14H2,(H,21,22)/t18-/m0/s1
InChIKeyWHDZUJJKHMODMV-SFHVURJKSA-N
MW327.38 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 125441615) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID125441615
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CC[C@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO4/c21-19(22)14-23-16-8-6-15(7-9-16)12-20-11-10-18(13-20)24-17-4-2-1-3-5-17/h1-9,18H,10-14H2,(H,21,22)/t18-/m0/s1
InChIKeyWHDZUJJKHMODMV-SFHVURJKSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
6-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 125445677
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 125441615) is 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CC[C@H](Oc3ccccc3)C2)cc1.
What is the InChIKey of 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is WHDZUJJKHMODMV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO4/c21-19(22)14-23-16-8-6-15(7-9-16)12-20-11-10-18(13-20)24-17-4-2-1-3-5-17/h1-9,18H,10-14H2,(H,21,22)/t18-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125441615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).