1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate

C17H27ClN2O5S — CID 123841193

IUPAC1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)cnc1C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H27ClN2O5S/c1-10(2)14(20-16(21)24-17(4,5)6)15-13(8-12(18)9-19-15)11(3)25-26(7,22)23/h8-11,14H,1-7H3,(H,20,21)
InChIKeyPMBLAHZFYLGFCT-UHFFFAOYSA-N
MW406.93 g/mol
LogP3.99
Rot. Bonds6

About 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate

1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate (PubChem CID 123841193) has the molecular formula C17H27ClN2O5S and a molecular weight of 406.93 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate
PubChem CID123841193
Molecular FormulaC17H27ClN2O5S
Molecular Weight406.93 g/mol
Exact Mass406.13
IUPAC Name1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)cnc1C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H27ClN2O5S/c1-10(2)14(20-16(21)24-17(4,5)6)15-13(8-12(18)9-19-15)11(3)25-26(7,22)23/h8-11,14H,1-7H3,(H,20,21)
InChIKeyPMBLAHZFYLGFCT-UHFFFAOYSA-N
XLogP3.99
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 53.99
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 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate?
The IUPAC name of 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate (CID 123841193) is 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate?
The canonical SMILES for 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cc(Cl)cnc1C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate?
The InChIKey is PMBLAHZFYLGFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O5S/c1-10(2)14(20-16(21)24-17(4,5)6)15-13(8-12(18)9-19-15)11(3)25-26(7,22)23/h8-11,14H,1-7H3,(H,20,21).
What are the key properties of 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate?
1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate has a molecular weight of 406.93 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]ethyl methanesulfonate is sourced from PubChem (CID 123841193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).