[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate

C15H23NO6S — CID 90876890

IUPAC[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(COS(C)(=O)=O)Cc1ccc(CO)cc1
InChIInChI=1S/C15H23NO6S/c1-15(2,3)22-14(18)16(11-21-23(4,19)20)9-12-5-7-13(10-17)8-6-12/h5-8,17H,9-11H2,1-4H3
InChIKeyQPSFIHQFMWYTPR-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.85
Rot. Bonds6

About [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate

[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate (PubChem CID 90876890) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate.

Molecular Properties

Compound Name[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
PubChem CID90876890
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(COS(C)(=O)=O)Cc1ccc(CO)cc1
InChIInChI=1S/C15H23NO6S/c1-15(2,3)22-14(18)16(11-21-23(4,19)20)9-12-5-7-13(10-17)8-6-12/h5-8,17H,9-11H2,1-4H3
InChIKeyQPSFIHQFMWYTPR-UHFFFAOYSA-N
XLogP1.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
CID 91361346
tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl-(2-oxopropyl)sulfamoyl]carbamate
CID 118067396
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
CID 101478872
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347

Frequently Asked Questions

What is the IUPAC name of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate?
The IUPAC name of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate (CID 90876890) is [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate.
What is the SMILES notation for [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate?
The canonical SMILES for [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate is CC(C)(C)OC(=O)N(COS(C)(=O)=O)Cc1ccc(CO)cc1.
What is the InChIKey of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate?
The InChIKey is QPSFIHQFMWYTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-15(2,3)22-14(18)16(11-21-23(4,19)20)9-12-5-7-13(10-17)8-6-12/h5-8,17H,9-11H2,1-4H3.
What are the key properties of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate?
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate has a molecular weight of 345.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate is sourced from PubChem (CID 90876890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).