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

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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).