3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate

C9H19NO5S — CID 11414109

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCCCOS(C)(=O)=O
InChIInChI=1S/C9H19NO5S/c1-9(2,3)15-8(11)10-6-5-7-14-16(4,12)13/h5-7H2,1-4H3,(H,10,11)
InChIKeyIWQHESBNCMOQOT-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.88
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate (PubChem CID 11414109) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate
PubChem CID11414109
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCCCOS(C)(=O)=O
InChIInChI=1S/C9H19NO5S/c1-9(2,3)15-8(11)10-6-5-7-14-16(4,12)13/h5-7H2,1-4H3,(H,10,11)
InChIKeyIWQHESBNCMOQOT-UHFFFAOYSA-N
XLogP0.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate (CID 11414109) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate is CC(C)(C)OC(=O)NCCCOS(C)(=O)=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate?
The InChIKey is IWQHESBNCMOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-9(2,3)15-8(11)10-6-5-7-14-16(4,12)13/h5-7H2,1-4H3,(H,10,11).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate has a molecular weight of 253.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl methanesulfonate is sourced from PubChem (CID 11414109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).