2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid

C21H32N2O4 — CID 46984519

IUPAC2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid
SMILESCC(C)Oc1ccc(C(C(=O)O)N2CCC(O)(CN3CCCC3)CC2)cc1
InChIInChI=1S/C21H32N2O4/c1-16(2)27-18-7-5-17(6-8-18)19(20(24)25)23-13-9-21(26,10-14-23)15-22-11-3-4-12-22/h5-8,16,19,26H,3-4,9-15H2,1-2H3,(H,24,25)
InChIKeySYIZKLCGHFJODW-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.52
Rot. Bonds7

About 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid

2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid (PubChem CID 46984519) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid
PubChem CID46984519
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid
SMILESCC(C)Oc1ccc(C(C(=O)O)N2CCC(O)(CN3CCCC3)CC2)cc1
InChIInChI=1S/C21H32N2O4/c1-16(2)27-18-7-5-17(6-8-18)19(20(24)25)23-13-9-21(26,10-14-23)15-22-11-3-4-12-22/h5-8,16,19,26H,3-4,9-15H2,1-2H3,(H,24,25)
InChIKeySYIZKLCGHFJODW-UHFFFAOYSA-N
XLogP2.52
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
CID 46986932
2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60994101
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46999052
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
1-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 65056333
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828
(3S)-4-methyl-1-piperidin-1-yl-3-(4-propan-2-yloxyphenyl)pentan-1-one
CID 906626
1-propan-2-yl-4-(4-propan-2-yloxyphenyl)piperidin-4-ol
CID 62795744

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid (CID 46984519) is 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid is CC(C)Oc1ccc(C(C(=O)O)N2CCC(O)(CN3CCCC3)CC2)cc1.
What is the InChIKey of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid?
The InChIKey is SYIZKLCGHFJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-16(2)27-18-7-5-17(6-8-18)19(20(24)25)23-13-9-21(26,10-14-23)15-22-11-3-4-12-22/h5-8,16,19,26H,3-4,9-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid?
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid has a molecular weight of 376.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 46984519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).