methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

C13H23NO4S — CID 103705549

IUPACmethyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC(C)C(C)O)CC1
InChIInChI=1S/C13H23NO4S/c1-9(15)10(2)19-8-12(16)14-6-4-11(5-7-14)13(17)18-3/h9-11,15H,4-8H2,1-3H3
InChIKeyXSYJYYVJIPLAKC-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.90
Rot. Bonds5

About methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate (PubChem CID 103705549) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
PubChem CID103705549
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Namemethyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC(C)C(C)O)CC1
InChIInChI=1S/C13H23NO4S/c1-9(15)10(2)19-8-12(16)14-6-4-11(5-7-14)13(17)18-3/h9-11,15H,4-8H2,1-3H3
InChIKeyXSYJYYVJIPLAKC-UHFFFAOYSA-N
XLogP0.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 66139277
2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 96537967
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 103895763
1-[2-(3-methylbutan-2-ylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 107760970
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
methyl 1-(5-hydroxypentanoyl)piperidine-4-carboxylate
CID 79199255
methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
CID 114235832
methyl 1-[2-(azetidin-3-yl)acetyl]piperidine-4-carboxylate
CID 64617361
4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297455

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate (CID 103705549) is methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSC(C)C(C)O)CC1.
What is the InChIKey of methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The InChIKey is XSYJYYVJIPLAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-9(15)10(2)19-8-12(16)14-6-4-11(5-7-14)13(17)18-3/h9-11,15H,4-8H2,1-3H3.
What are the key properties of methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 103705549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).