methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate

C14H26N2O6S — CID 172762241

IUPACmethyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate
SMILESCCC(C)OC(=O)NCC1CCN(S(=O)(=O)CC(=O)OC)CC1
InChIInChI=1S/C14H26N2O6S/c1-4-11(2)22-14(18)15-9-12-5-7-16(8-6-12)23(19,20)10-13(17)21-3/h11-12H,4-10H2,1-3H3,(H,15,18)
InChIKeyLVNQZSLULOFCCJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.73
Rot. Bonds7

About methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate

methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate (PubChem CID 172762241) has the molecular formula C14H26N2O6S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate
PubChem CID172762241
Molecular FormulaC14H26N2O6S
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Namemethyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate
SMILESCCC(C)OC(=O)NCC1CCN(S(=O)(=O)CC(=O)OC)CC1
InChIInChI=1S/C14H26N2O6S/c1-4-11(2)22-14(18)15-9-12-5-7-16(8-6-12)23(19,20)10-13(17)21-3/h11-12H,4-10H2,1-3H3,(H,15,18)
InChIKeyLVNQZSLULOFCCJ-UHFFFAOYSA-N
XLogP0.73
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate (CID 172762241) is methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate is CCC(C)OC(=O)NCC1CCN(S(=O)(=O)CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate?
The InChIKey is LVNQZSLULOFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6S/c1-4-11(2)22-14(18)15-9-12-5-7-16(8-6-12)23(19,20)10-13(17)21-3/h11-12H,4-10H2,1-3H3,(H,15,18).
What are the key properties of methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate?
methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate has a molecular weight of 350.44 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(butan-2-yloxycarbonylamino)methyl]piperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 172762241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).