[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate

C17H23NO6 — CID 58076464

IUPAC[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1C(C)OC(C)=O
InChIInChI=1S/C17H23NO6/c1-10(22-11(2)19)14-9-13(7-8-15(14)23-12(3)20)18-16(21)24-17(4,5)6/h7-10H,1-6H3,(H,18,21)
InChIKeyQNYLZWKJVGWKTR-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.58
Rot. Bonds4

About [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate

[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate (PubChem CID 58076464) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate.

Molecular Properties

Compound Name[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate
PubChem CID58076464
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1C(C)OC(C)=O
InChIInChI=1S/C17H23NO6/c1-10(22-11(2)19)14-9-13(7-8-15(14)23-12(3)20)18-16(21)24-17(4,5)6/h7-10H,1-6H3,(H,18,21)
InChIKeyQNYLZWKJVGWKTR-UHFFFAOYSA-N
XLogP3.58
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate
CID 134948264
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
CID 122231672

Frequently Asked Questions

What is the IUPAC name of [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate?
The IUPAC name of [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate (CID 58076464) is [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate.
What is the SMILES notation for [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate?
The canonical SMILES for [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1C(C)OC(C)=O.
What is the InChIKey of [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate?
The InChIKey is QNYLZWKJVGWKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10(22-11(2)19)14-9-13(7-8-15(14)23-12(3)20)18-16(21)24-17(4,5)6/h7-10H,1-6H3,(H,18,21).
What are the key properties of [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate?
[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate has a molecular weight of 337.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate is sourced from PubChem (CID 58076464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).