methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C15H21NO5 — CID 57016179

IUPACmethyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-8-7-10-5-6-11(12(17)9-10)13(18)20-4/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)
InChIKeyWMNFEJHWKDMRLL-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 57016179) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID57016179
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-8-7-10-5-6-11(12(17)9-10)13(18)20-4/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)
InChIKeyWMNFEJHWKDMRLL-UHFFFAOYSA-N
XLogP2.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate
CID 163249009
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 57016179) is methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is WMNFEJHWKDMRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-8-7-10-5-6-11(12(17)9-10)13(18)20-4/h5-6,9,17H,7-8H2,1-4H3,(H,16,19).
What are the key properties of methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 57016179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).