2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid

C20H24N2O3 — CID 95126453

IUPAC2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1cccc(OC[C@H]2CCCN(Cc3ncccc3C(=O)O)C2)c1
InChIInChI=1S/C20H24N2O3/c1-15-5-2-7-17(11-15)25-14-16-6-4-10-22(12-16)13-19-18(20(23)24)8-3-9-21-19/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyOHHGUUSFNYBROT-INIZCTEOSA-N
MW340.42 g/mol
LogP3.38
Rot. Bonds6

About 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 95126453) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID95126453
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1cccc(OC[C@H]2CCCN(Cc3ncccc3C(=O)O)C2)c1
InChIInChI=1S/C20H24N2O3/c1-15-5-2-7-17(11-15)25-14-16-6-4-10-22(12-16)13-19-18(20(23)24)8-3-9-21-19/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyOHHGUUSFNYBROT-INIZCTEOSA-N
XLogP3.38
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(3-methylphenoxy)methyl]piperidine
CID 95889064
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
5-methyl-4-[[3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole
CID 45202868
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
N-(3-methylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972186
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
2-[[1-[(3-methylphenyl)methyl]piperidin-3-yl]methoxy]pyrazine
CID 163355049
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70734020
2-[[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95208006
methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
CID 114198518
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 95126453) is 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid is Cc1cccc(OC[C@H]2CCCN(Cc3ncccc3C(=O)O)C2)c1.
What is the InChIKey of 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is OHHGUUSFNYBROT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-15-5-2-7-17(11-15)25-14-16-6-4-10-22(12-16)13-19-18(20(23)24)8-3-9-21-19/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 95126453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).