2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

C18H23N3O3 — CID 125000713

IUPAC2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1cn(C)c([C@@H]2CCCN2Cc2ccccc2OCC(=O)O)n1
InChIInChI=1S/C18H23N3O3/c1-13-10-20(2)18(19-13)15-7-5-9-21(15)11-14-6-3-4-8-16(14)24-12-17(22)23/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyRXSOGNZMCYGIQU-HNNXBMFYSA-N
MW329.40 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 125000713) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID125000713
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1cn(C)c([C@@H]2CCCN2Cc2ccccc2OCC(=O)O)n1
InChIInChI=1S/C18H23N3O3/c1-13-10-20(2)18(19-13)15-7-5-9-21(15)11-14-6-3-4-8-16(14)24-12-17(22)23/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyRXSOGNZMCYGIQU-HNNXBMFYSA-N
XLogP2.53
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 110104492
3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 124965532
2-[2-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77097604
2-[3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 125002714
2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 124953090
6-[[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]-1H-indole
CID 110104329
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 124886467
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77088349
2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid
CID 110141830
2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99928177

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 125000713) is 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is Cc1cn(C)c([C@@H]2CCCN2Cc2ccccc2OCC(=O)O)n1.
What is the InChIKey of 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is RXSOGNZMCYGIQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-10-20(2)18(19-13)15-7-5-9-21(15)11-14-6-3-4-8-16(14)24-12-17(22)23/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125000713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).