2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid

C20H30N2O4 — CID 46999052

IUPAC2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
SMILESCOc1ccc(C)cc1C(C(=O)O)N1CCC(O)(CN2CCCC2)CC1
InChIInChI=1S/C20H30N2O4/c1-15-5-6-17(26-2)16(13-15)18(19(23)24)22-11-7-20(25,8-12-22)14-21-9-3-4-10-21/h5-6,13,18,25H,3-4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyQJIBCEKDICAMHO-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid

2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid (PubChem CID 46999052) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
PubChem CID46999052
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
SMILESCOc1ccc(C)cc1C(C(=O)O)N1CCC(O)(CN2CCCC2)CC1
InChIInChI=1S/C20H30N2O4/c1-15-5-6-17(26-2)16(13-15)18(19(23)24)22-11-7-20(25,8-12-22)14-21-9-3-4-10-21/h5-6,13,18,25H,3-4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyQJIBCEKDICAMHO-UHFFFAOYSA-N
XLogP2.05
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 125004805
2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46992005
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 46984519
(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
CID 97193236
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
CID 97209526
2-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 82290904
2-(1-hydroxycyclohexyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 111331644
2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448
2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89257888
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749122
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid?
The IUPAC name of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid (CID 46999052) is 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid is COc1ccc(C)cc1C(C(=O)O)N1CCC(O)(CN2CCCC2)CC1.
What is the InChIKey of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid?
The InChIKey is QJIBCEKDICAMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-15-5-6-17(26-2)16(13-15)18(19(23)24)22-11-7-20(25,8-12-22)14-21-9-3-4-10-21/h5-6,13,18,25H,3-4,7-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid?
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid has a molecular weight of 362.47 g/mol, XLogP of 2.05, 6 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-(2-methoxy-5-methylphenyl)acetic acid is sourced from PubChem (CID 46999052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).