[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate

C14H19NO5 — CID 152504774

IUPAC[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate
SMILESCC(=O)OC(NC(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C14H19NO5/c1-9(16)19-12(10-6-5-7-11(17)8-10)15-13(18)20-14(2,3)4/h5-8,12,17H,1-4H3,(H,15,18)
InChIKeyYEFJLVKEQFBDRG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.48
Rot. Bonds3

About [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate

[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate (PubChem CID 152504774) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate.

Molecular Properties

Compound Name[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate
PubChem CID152504774
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate
SMILESCC(=O)OC(NC(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C14H19NO5/c1-9(16)19-12(10-6-5-7-11(17)8-10)15-13(18)20-14(2,3)4/h5-8,12,17H,1-4H3,(H,15,18)
InChIKeyYEFJLVKEQFBDRG-UHFFFAOYSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[4-amino-1-hydroxy-1-(3-hydroxyphenyl)butan-2-yl]carbamate
CID 83930270
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
CID 140996578
tert-butyl N-[3-amino-4-hydroxy-4-(3-hydroxyphenyl)butyl]carbamate
CID 83930271
[(1R)-1-(3-hydroxyphenyl)-2-(methylamino)ethyl] acetate
CID 171394362
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023993
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384

Frequently Asked Questions

What is the IUPAC name of [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate?
The IUPAC name of [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate (CID 152504774) is [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate.
What is the SMILES notation for [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate?
The canonical SMILES for [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate is CC(=O)OC(NC(=O)OC(C)(C)C)c1cccc(O)c1.
What is the InChIKey of [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate?
The InChIKey is YEFJLVKEQFBDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(16)19-12(10-6-5-7-11(17)8-10)15-13(18)20-14(2,3)4/h5-8,12,17H,1-4H3,(H,15,18).
What are the key properties of [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate?
[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate has a molecular weight of 281.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate is sourced from PubChem (CID 152504774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).