2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid

C20H29NO5 — CID 70762122

IUPAC2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@@H]1CN(Cc2ccccc2OCC(=O)O)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C20H29NO5/c1-15-12-21(9-8-20(15,24)17-6-10-25-11-7-17)13-16-4-2-3-5-18(16)26-14-19(22)23/h2-5,15,17,24H,6-14H2,1H3,(H,22,23)/t15-,20+/m1/s1
InChIKeyPDEVMMQJYBPZOJ-QRWLVFNGSA-N
MW363.45 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 70762122) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID70762122
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@@H]1CN(Cc2ccccc2OCC(=O)O)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C20H29NO5/c1-15-12-21(9-8-20(15,24)17-6-10-25-11-7-17)13-16-4-2-3-5-18(16)26-14-19(22)23/h2-5,15,17,24H,6-14H2,1H3,(H,22,23)/t15-,20+/m1/s1
InChIKeyPDEVMMQJYBPZOJ-QRWLVFNGSA-N
XLogP2.15
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

(3R,4R)-1-[(2-ethoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 72880822
(3R,4R)-4-cyclopropyl-3-methyl-1-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]piperidin-4-ol
CID 72877253
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[(E)-3-phenylprop-2-enyl]piperidin-4-ol
CID 72847808
(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 72861837
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol
CID 72869524
1-(furan-3-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 156603731
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880
3-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 70740281
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 70762122) is 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is C[C@@H]1CN(Cc2ccccc2OCC(=O)O)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is PDEVMMQJYBPZOJ-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H29NO5/c1-15-12-21(9-8-20(15,24)17-6-10-25-11-7-17)13-16-4-2-3-5-18(16)26-14-19(22)23/h2-5,15,17,24H,6-14H2,1H3,(H,22,23)/t15-,20+/m1/s1.
What are the key properties of 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 363.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70762122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).