[1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate

C11H15F2N3O6S — CID 90071816

IUPAC[1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate
SMILESCC(F)(F)CNC(=O)Cn1ccc(COS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H15F2N3O6S/c1-11(12,13)7-14-9(17)5-15-4-3-8(10(15)16(18)19)6-22-23(2,20)21/h3-4H,5-7H2,1-2H3,(H,14,17)
InChIKeyITNQDUKFJKTXMT-UHFFFAOYSA-N
MW355.32 g/mol
LogP0.64
Rot. Bonds8

About [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate

[1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate (PubChem CID 90071816) has the molecular formula C11H15F2N3O6S and a molecular weight of 355.32 g/mol. Its IUPAC name is [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate
PubChem CID90071816
Molecular FormulaC11H15F2N3O6S
Molecular Weight355.32 g/mol
Exact Mass355.06
IUPAC Name[1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate
SMILESCC(F)(F)CNC(=O)Cn1ccc(COS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H15F2N3O6S/c1-11(12,13)7-14-9(17)5-15-4-3-8(10(15)16(18)19)6-22-23(2,20)21/h3-4H,5-7H2,1-2H3,(H,14,17)
InChIKeyITNQDUKFJKTXMT-UHFFFAOYSA-N
XLogP0.64
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate?
The IUPAC name of [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate (CID 90071816) is [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate?
The canonical SMILES for [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate is CC(F)(F)CNC(=O)Cn1ccc(COS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate?
The InChIKey is ITNQDUKFJKTXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O6S/c1-11(12,13)7-14-9(17)5-15-4-3-8(10(15)16(18)19)6-22-23(2,20)21/h3-4H,5-7H2,1-2H3,(H,14,17).
What are the key properties of [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate?
[1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate has a molecular weight of 355.32 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-nitropyrrol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90071816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).