methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate

C14H26N2O4S — CID 115307199

IUPACmethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C14H26N2O4S/c1-20-14(17)3-2-10-21(18,19)16-8-6-13(7-9-16)15-11-12-4-5-12/h12-13,15H,2-11H2,1H3
InChIKeyAIXLRGMBDUPGHV-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.73
Rot. Bonds8

About methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate (PubChem CID 115307199) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
PubChem CID115307199
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C14H26N2O4S/c1-20-14(17)3-2-10-21(18,19)16-8-6-13(7-9-16)15-11-12-4-5-12/h12-13,15H,2-11H2,1H3
InChIKeyAIXLRGMBDUPGHV-UHFFFAOYSA-N
XLogP0.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
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methyl 4-[4-(propanoylamino)piperidin-1-yl]sulfonylbutanoate
CID 61460432
N-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-amine
CID 43748011
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
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
N-(cyclopentylmethyl)-1-ethylsulfonylpiperidin-4-amine
CID 62069812
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate (CID 115307199) is methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCC(NCC2CC2)CC1.
What is the InChIKey of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate?
The InChIKey is AIXLRGMBDUPGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-20-14(17)3-2-10-21(18,19)16-8-6-13(7-9-16)15-11-12-4-5-12/h12-13,15H,2-11H2,1H3.
What are the key properties of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate?
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate has a molecular weight of 318.44 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 115307199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).