tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate

C16H25NO5S — CID 87200033

IUPACtert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(CCOS(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)12-17-11-14-7-5-13(6-8-14)9-10-21-23(4,19)20/h5-8,17H,9-12H2,1-4H3
InChIKeyILPHLYVYSZUZMM-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.64
Rot. Bonds8

About tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate

tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate (PubChem CID 87200033) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate
PubChem CID87200033
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Nametert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(CCOS(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)12-17-11-14-7-5-13(6-8-14)9-10-21-23(4,19)20/h5-8,17H,9-12H2,1-4H3
InChIKeyILPHLYVYSZUZMM-UHFFFAOYSA-N
XLogP1.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate
CID 118063160
[(1R)-2-acetyloxy-1-phenylethyl]-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
CID 166448579
N-Benzyl-N-[2-(methanesulphonyloxy)ethyl]-glycine tert-butyl ester
CID 15817340
Tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methylamino]acetate
CID 57013842
Ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate
CID 57182194
Tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
N-((3R,11R,E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11yl)-methane sulfonamide
CID 86714794
tert-butyl N-[4-(2-tert-butoxy-2-oxoethyl)benzyl]glycinate
CID 90282143
ethyl 2-[[(1R)-2-methoxy-1-phenylethyl]amino]acetate
CID 101214254
Ethyl 2-[(2-methoxy-1-phenylethyl)amino]acetate
CID 103913527
Butyl 2-[4-[[(2-butoxy-2-oxoethyl)amino]methyl]phenyl]acetate
CID 118671078
N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide
CID 118879980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate (CID 87200033) is tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(CCOS(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate?
The InChIKey is ILPHLYVYSZUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)12-17-11-14-7-5-13(6-8-14)9-10-21-23(4,19)20/h5-8,17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate?
tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate has a molecular weight of 343.45 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate is sourced from PubChem (CID 87200033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).