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

C15H23NO5S — CID 139896423

IUPAC2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
SMILESCc1c(CCOS(C)(=O)=O)cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5S/c1-11-12(9-10-20-22(5,18)19)7-6-8-13(11)16-14(17)21-15(2,3)4/h6-8H,9-10H2,1-5H3,(H,16,17)
InChIKeyHPFLYWQZWQOLPI-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.86
Rot. Bonds5

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

2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate (PubChem CID 139896423) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
PubChem CID139896423
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
SMILESCc1c(CCOS(C)(=O)=O)cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5S/c1-11-12(9-10-20-22(5,18)19)7-6-8-13(11)16-14(17)21-15(2,3)4/h6-8H,9-10H2,1-5H3,(H,16,17)
InChIKeyHPFLYWQZWQOLPI-UHFFFAOYSA-N
XLogP2.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.86
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

tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
CID 87765209
tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate
CID 14267498
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[3-[(dimethylamino)methyl]-2-hydroxyphenyl]carbamate
CID 24763845
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
CID 70251008
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate (CID 139896423) is 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate is Cc1c(CCOS(C)(=O)=O)cccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate?
The InChIKey is HPFLYWQZWQOLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-11-12(9-10-20-22(5,18)19)7-6-8-13(11)16-14(17)21-15(2,3)4/h6-8H,9-10H2,1-5H3,(H,16,17).
What are the key properties of 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate?
2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate has a molecular weight of 329.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 139896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).