2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid

C15H22N2O4 — CID 74245862

IUPAC2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCN(C)[C@H]1CN(Cc2ccc(OCC(=O)O)cc2)C[C@@H]1O
InChIInChI=1S/C15H22N2O4/c1-16(2)13-8-17(9-14(13)18)7-11-3-5-12(6-4-11)21-10-15(19)20/h3-6,13-14,18H,7-10H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyBKUKFKYPJMLKOM-KBPBESRZSA-N
MW294.35 g/mol
LogP0.26
Rot. Bonds6

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

2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 74245862) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID74245862
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCN(C)[C@H]1CN(Cc2ccc(OCC(=O)O)cc2)C[C@@H]1O
InChIInChI=1S/C15H22N2O4/c1-16(2)13-8-17(9-14(13)18)7-11-3-5-12(6-4-11)21-10-15(19)20/h3-6,13-14,18H,7-10H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyBKUKFKYPJMLKOM-KBPBESRZSA-N
XLogP0.26
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
2-[4-[[(4aS,7aS)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]phenoxy]acetic acid
CID 110139753
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-[4-[[(2S)-2-(dimethylcarbamoyl)-2-methylmorpholin-4-yl]methyl]phenoxy]acetic acid
CID 125020894
2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
CID 91784125
2-[4-[(2-carbamoyl-2-methylmorpholin-4-yl)methyl]phenoxy]acetic acid
CID 132948171

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 74245862) is 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid is CN(C)[C@H]1CN(Cc2ccc(OCC(=O)O)cc2)C[C@@H]1O.
What is the InChIKey of 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is BKUKFKYPJMLKOM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16(2)13-8-17(9-14(13)18)7-11-3-5-12(6-4-11)21-10-15(19)20/h3-6,13-14,18H,7-10H2,1-2H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 74245862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).