2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate

C10H20N2O7S — CID 135371069

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate
SMILESCC(COS(=O)(=O)COC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O7S/c1-7(12-9(14)19-10(2,3)4)5-18-20(15,16)6-17-8(11)13/h7H,5-6H2,1-4H3,(H2,11,13)(H,12,14)
InChIKeyHDRCQHBMLZCPCX-UHFFFAOYSA-N
MW312.34 g/mol
LogP0.30
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate

2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate (PubChem CID 135371069) has the molecular formula C10H20N2O7S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate
PubChem CID135371069
Molecular FormulaC10H20N2O7S
Molecular Weight312.34 g/mol
Exact Mass312.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate
SMILESCC(COS(=O)(=O)COC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O7S/c1-7(12-9(14)19-10(2,3)4)5-18-20(15,16)6-17-8(11)13/h7H,5-6H2,1-4H3,(H2,11,13)(H,12,14)
InChIKeyHDRCQHBMLZCPCX-UHFFFAOYSA-N
XLogP0.30
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate (CID 135371069) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate is CC(COS(=O)(=O)COC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate?
The InChIKey is HDRCQHBMLZCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O7S/c1-7(12-9(14)19-10(2,3)4)5-18-20(15,16)6-17-8(11)13/h7H,5-6H2,1-4H3,(H2,11,13)(H,12,14).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate has a molecular weight of 312.34 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate is sourced from PubChem (CID 135371069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).