5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid

C14H17F2NO5S — CID 166267316

IUPAC5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(CS(=O)(=O)N2CC(C(=O)O)CC(F)(F)C2)c1
InChIInChI=1S/C14H17F2NO5S/c1-22-12-4-2-3-10(5-12)8-23(20,21)17-7-11(13(18)19)6-14(15,16)9-17/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyINZAMLFEMXLHPS-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.57
Rot. Bonds5

About 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid (PubChem CID 166267316) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid
PubChem CID166267316
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(CS(=O)(=O)N2CC(C(=O)O)CC(F)(F)C2)c1
InChIInChI=1S/C14H17F2NO5S/c1-22-12-4-2-3-10(5-12)8-23(20,21)17-7-11(13(18)19)6-14(15,16)9-17/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyINZAMLFEMXLHPS-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
CID 119984276
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
CID 110096890
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid (CID 166267316) is 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid is COc1cccc(CS(=O)(=O)N2CC(C(=O)O)CC(F)(F)C2)c1.
What is the InChIKey of 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid?
The InChIKey is INZAMLFEMXLHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c1-22-12-4-2-3-10(5-12)8-23(20,21)17-7-11(13(18)19)6-14(15,16)9-17/h2-5,11H,6-9H2,1H3,(H,18,19).
What are the key properties of 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166267316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).