2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid

C10H19NO4S — CID 11912387

IUPAC2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-8-7-11(16(2,14)15)5-4-9(8)6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyLLRZJDDHLDNIIJ-IUCAKERBSA-N
MW249.33 g/mol
LogP0.77
Rot. Bonds4

About 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid

2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid (PubChem CID 11912387) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid
PubChem CID11912387
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-8-7-11(16(2,14)15)5-4-9(8)6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyLLRZJDDHLDNIIJ-IUCAKERBSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-methanesulfonylpiperidine-3-carboxylic acid
CID 7174626
1-Methanesulfonylpiperidine-3-carboxylic acid
CID 3623812
methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129349146
2,2-Difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 151948540
(1S)-2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 156133203
1-(Propane-1-sulfonyl)piperidine-3-carboxylic acid
CID 4047206
(1-Methanesulfonyl-piperidin-4-yl)-acetic acid
CID 28280442
3-[1-(Difluoromethylsulfonyl)piperidin-3-yl]propanoic acid
CID 61706133
3-[1-(Difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62217676
3-[1-(Trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid
CID 81046567
3-[1-(Difluoromethylsulfonyl)piperidin-3-yl]butanoic acid
CID 81046851
2-Fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid
CID 130490645

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid (CID 11912387) is 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid is CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid?
The InChIKey is LLRZJDDHLDNIIJ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-8-7-11(16(2,14)15)5-4-9(8)6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid has a molecular weight of 249.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 11912387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).