2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid

C17H25NO6 — CID 122559253

IUPAC2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(CN2C[C@H](OC(C)C)[C@@H](O)C2)cc1OCC(=O)O
InChIInChI=1S/C17H25NO6/c1-11(2)24-16-9-18(8-13(16)19)7-12-4-5-14(22-3)15(6-12)23-10-17(20)21/h4-6,11,13,16,19H,7-10H2,1-3H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyXHPJQLVCQUULNW-BBRMVZONSA-N
MW339.39 g/mol
LogP1.13
Rot. Bonds8

About 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid

2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 122559253) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID122559253
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(CN2C[C@H](OC(C)C)[C@@H](O)C2)cc1OCC(=O)O
InChIInChI=1S/C17H25NO6/c1-11(2)24-16-9-18(8-13(16)19)7-12-4-5-14(22-3)15(6-12)23-10-17(20)21/h4-6,11,13,16,19H,7-10H2,1-3H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyXHPJQLVCQUULNW-BBRMVZONSA-N
XLogP1.13
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
2-[2-methoxy-4-[[(3R)-3-methoxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 125443053
2-[(1S,5S)-9-[[3-(carboxymethoxy)-4-methoxyphenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135088837
2-[2-methoxy-5-[[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
CID 99931792
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 74245862
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid (CID 122559253) is 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid is COc1ccc(CN2C[C@H](OC(C)C)[C@@H](O)C2)cc1OCC(=O)O.
What is the InChIKey of 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is XHPJQLVCQUULNW-BBRMVZONSA-N. The full InChI is InChI=1S/C17H25NO6/c1-11(2)24-16-9-18(8-13(16)19)7-12-4-5-14(22-3)15(6-12)23-10-17(20)21/h4-6,11,13,16,19H,7-10H2,1-3H3,(H,20,21)/t13-,16-/m0/s1.
What are the key properties of 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid?
2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 339.39 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 122559253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).