[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate

C14H20FNO5S — CID 146597984

IUPAC[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCc1ccc(COS(C)(=O)=O)cc1F
InChIInChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)16-8-11-6-5-10(7-12(11)15)9-20-22(4,18)19/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyPROQONUKOLDQPS-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.33
Rot. Bonds5

About [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate

[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate (PubChem CID 146597984) has the molecular formula C14H20FNO5S and a molecular weight of 333.38 g/mol. Its IUPAC name is [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
PubChem CID146597984
Molecular FormulaC14H20FNO5S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCc1ccc(COS(C)(=O)=O)cc1F
InChIInChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)16-8-11-6-5-10(7-12(11)15)9-20-22(4,18)19/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyPROQONUKOLDQPS-UHFFFAOYSA-N
XLogP2.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
CID 163390536
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate?
The IUPAC name of [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate (CID 146597984) is [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate is CC(C)(C)OC(=O)NCc1ccc(COS(C)(=O)=O)cc1F.
What is the InChIKey of [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate?
The InChIKey is PROQONUKOLDQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)16-8-11-6-5-10(7-12(11)15)9-20-22(4,18)19/h5-7H,8-9H2,1-4H3,(H,16,17).
What are the key properties of [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate?
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate has a molecular weight of 333.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 146597984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).