[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate

C12H17ClN2O5S — CID 22485164

IUPAC[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cnc(COS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C12H17ClN2O5S/c1-12(2,3)20-11(16)15-8-5-9(13)10(14-6-8)7-19-21(4,17)18/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyVPJZKCAXWXORHC-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.56
Rot. Bonds4

About [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate

[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate (PubChem CID 22485164) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate
PubChem CID22485164
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cnc(COS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C12H17ClN2O5S/c1-12(2,3)20-11(16)15-8-5-9(13)10(14-6-8)7-19-21(4,17)18/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyVPJZKCAXWXORHC-UHFFFAOYSA-N
XLogP2.56
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate (CID 22485164) is [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate is CC(C)(C)OC(=O)Nc1cnc(COS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate?
The InChIKey is VPJZKCAXWXORHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-12(2,3)20-11(16)15-8-5-9(13)10(14-6-8)7-19-21(4,17)18/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate?
[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate has a molecular weight of 336.80 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 22485164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).