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

C10H18NO4S- — CID 11912386

IUPAC2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate
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)/p-1/t8-,9-/m0/s1
InChIKeyLLRZJDDHLDNIIJ-IUCAKERBSA-M
MW248.32 g/mol
LogP-0.57
Rot. Bonds4

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

2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate (PubChem CID 11912386) has the molecular formula C10H18NO4S- and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate
PubChem CID11912386
Molecular FormulaC10H18NO4S-
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate
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)/p-1/t8-,9-/m0/s1
InChIKeyLLRZJDDHLDNIIJ-IUCAKERBSA-M
XLogP-0.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129349146
(1-Methanesulfonyl-piperidin-4-yl)-acetic acid
CID 28280442
3-[1-(Difluoromethylsulfonyl)piperidin-3-yl]butanoic acid
CID 81046851
Methyl 6-(methylsulfonyl)-6-azaspiro[2.5]octane-1-carboxylate
CID 121021113
(1-Methanesulfonyl-piperidin-4-yl)-acetic acid ethyl ester
CID 57586241
Methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate
CID 59786127
3-(1-Methanesulfonyl-piperidin-4-yl)-propionic acid
CID 62216971
4-(Methylthio)cyclohexanecarbonitrile
CID 130277860
1-Methylsulfonylpiperidine-3-carboxylate
CID 3623811
(3R)-1-methylsulfonylpiperidine-3-carboxylate
CID 7026182
(3S)-1-methylsulfonylpiperidine-3-carboxylate
CID 7174625
2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetic acid
CID 11912387

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate (CID 11912386) is 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate 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]acetate?
The InChIKey is LLRZJDDHLDNIIJ-IUCAKERBSA-M. 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)/p-1/t8-,9-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate?
2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate has a molecular weight of 248.32 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 11912386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).