methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate

C12H22N2O5S — CID 115634589

IUPACmethyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(NC(C)=O)CC1
InChIInChI=1S/C12H22N2O5S/c1-10(15)13-11-5-7-14(8-6-11)20(17,18)9-3-4-12(16)19-2/h11H,3-9H2,1-2H3,(H,13,15)
InChIKeyDNLACVPOPBPVAF-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.13
Rot. Bonds6

About methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate

methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate (PubChem CID 115634589) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
PubChem CID115634589
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Namemethyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(NC(C)=O)CC1
InChIInChI=1S/C12H22N2O5S/c1-10(15)13-11-5-7-14(8-6-11)20(17,18)9-3-4-12(16)19-2/h11H,3-9H2,1-2H3,(H,13,15)
InChIKeyDNLACVPOPBPVAF-UHFFFAOYSA-N
XLogP-0.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(propanoylamino)piperidin-1-yl]sulfonylbutanoate
CID 61460432
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
CID 80552640
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 3-(4-acetamidopiperidin-1-yl)propanoate
CID 49438939
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
N-(1-butylsulfonylpiperidin-4-yl)-4-oxopentanamide
CID 108562840

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate (CID 115634589) is methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCC(NC(C)=O)CC1.
What is the InChIKey of methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate?
The InChIKey is DNLACVPOPBPVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-10(15)13-11-5-7-14(8-6-11)20(17,18)9-3-4-12(16)19-2/h11H,3-9H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate?
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate has a molecular weight of 306.38 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 115634589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).