2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid

C16H23NO5S — CID 99930028

IUPAC2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2ccccc2OCC(=O)O)C1
InChIInChI=1S/C16H23NO5S/c1-23(20,21)12-13-5-4-8-17(9-13)10-14-6-2-3-7-15(14)22-11-16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCORZQPOJOCUUKV-ZDUSSCGKSA-N
MW341.43 g/mol
LogP1.41
Rot. Bonds7

About 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 99930028) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID99930028
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2ccccc2OCC(=O)O)C1
InChIInChI=1S/C16H23NO5S/c1-23(20,21)12-13-5-4-8-17(9-13)10-14-6-2-3-7-15(14)22-11-16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCORZQPOJOCUUKV-ZDUSSCGKSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 132770437
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-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125017599
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 75514876
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-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505
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-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 99930028) is 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid is CS(=O)(=O)C[C@H]1CCCN(Cc2ccccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is CORZQPOJOCUUKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-23(20,21)12-13-5-4-8-17(9-13)10-14-6-2-3-7-15(14)22-11-16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 341.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 99930028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).