[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate

C16H23NO7S — CID 87298004

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
SMILESCC(=O)OC(CNC(=O)OC(C)(C)C)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C16H23NO7S/c1-11(18)22-14(10-17-15(19)23-16(2,3)4)12-8-6-7-9-13(12)24-25(5,20)21/h6-9,14H,10H2,1-5H3,(H,17,19)
InChIKeyMZBXSASERAFPFE-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.15
Rot. Bonds6

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate (PubChem CID 87298004) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
PubChem CID87298004
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
SMILESCC(=O)OC(CNC(=O)OC(C)(C)C)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C16H23NO7S/c1-11(18)22-14(10-17-15(19)23-16(2,3)4)12-8-6-7-9-13(12)24-25(5,20)21/h6-9,14H,10H2,1-5H3,(H,17,19)
InChIKeyMZBXSASERAFPFE-UHFFFAOYSA-N
XLogP2.15
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
CID 87297750
[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174809837
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
CID 87296361
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl N-[5-bromo-2-[2-(trifluoromethoxy)phenyl]pentyl]carbamate
CID 171661740
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl N-[2-[1-(2-methoxyphenyl)propylamino]propyl]carbamate
CID 103388310
tert-butyl N-[1-(2-chlorophenyl)-2-(methanesulfonamido)ethyl]carbamate
CID 59536886
tert-butyl N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]propyl]carbamate
CID 103390521

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate (CID 87298004) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate is CC(=O)OC(CNC(=O)OC(C)(C)C)c1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate?
The InChIKey is MZBXSASERAFPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-11(18)22-14(10-17-15(19)23-16(2,3)4)12-8-6-7-9-13(12)24-25(5,20)21/h6-9,14H,10H2,1-5H3,(H,17,19).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate has a molecular weight of 373.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate is sourced from PubChem (CID 87298004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).