[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate

C15H29N3O4S — CID 173478549

IUPAC[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate
SMILES[H]/N=C(/NC(=O)N1CCC([C@H](C)CCOS(C)(=O)=O)CC1)C(C)C
InChIInChI=1S/C15H29N3O4S/c1-11(2)14(16)17-15(19)18-8-5-13(6-9-18)12(3)7-10-22-23(4,20)21/h11-13H,5-10H2,1-4H3,(H2,16,17,19)/t12-/m1/s1
InChIKeyVYWIXKWYEQPDFN-GFCCVEGCSA-N
MW347.48 g/mol
LogP2.04
Rot. Bonds6

About [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate

[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate (PubChem CID 173478549) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate
PubChem CID173478549
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate
SMILES[H]/N=C(/NC(=O)N1CCC([C@H](C)CCOS(C)(=O)=O)CC1)C(C)C
InChIInChI=1S/C15H29N3O4S/c1-11(2)14(16)17-15(19)18-8-5-13(6-9-18)12(3)7-10-22-23(4,20)21/h11-13H,5-10H2,1-4H3,(H2,16,17,19)/t12-/m1/s1
InChIKeyVYWIXKWYEQPDFN-GFCCVEGCSA-N
XLogP2.04
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate?
The IUPAC name of [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate (CID 173478549) is [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate?
The canonical SMILES for [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate is [H]/N=C(/NC(=O)N1CCC([C@H](C)CCOS(C)(=O)=O)CC1)C(C)C.
What is the InChIKey of [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate?
The InChIKey is VYWIXKWYEQPDFN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-11(2)14(16)17-15(19)18-8-5-13(6-9-18)12(3)7-10-22-23(4,20)21/h11-13H,5-10H2,1-4H3,(H2,16,17,19)/t12-/m1/s1.
What are the key properties of [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate?
[(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate has a molecular weight of 347.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-(2-methylpropanimidoylcarbamoyl)piperidin-4-yl]butyl] methanesulfonate is sourced from PubChem (CID 173478549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).