[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate

C20H23NO5 — CID 175485903

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1Oc1ccccc1
InChIInChI=1S/C20H23NO5/c1-5-17(22)25-18-15(21-19(23)26-20(2,3)4)12-9-13-16(18)24-14-10-7-6-8-11-14/h6-13H,5H2,1-4H3,(H,21,23)
InChIKeySXOQIMZKVZZSNW-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.14
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate (PubChem CID 175485903) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
PubChem CID175485903
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1Oc1ccccc1
InChIInChI=1S/C20H23NO5/c1-5-17(22)25-18-15(21-19(23)26-20(2,3)4)12-9-13-16(18)24-14-10-7-6-8-11-14/h6-13H,5H2,1-4H3,(H,21,23)
InChIKeySXOQIMZKVZZSNW-UHFFFAOYSA-N
XLogP5.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
CID 69163314
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
CID 67270338
(2-acetamido-6-phenoxyphenyl) butanoate
CID 175184242
phenyl propanoate
CID 161258381
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
CID 161494205
CID 161494205
[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 174448482
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 143731245
ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
CID 156725209

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate (CID 175485903) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate is CCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1Oc1ccccc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate?
The InChIKey is SXOQIMZKVZZSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-17(22)25-18-15(21-19(23)26-20(2,3)4)12-9-13-16(18)24-14-10-7-6-8-11-14/h6-13H,5H2,1-4H3,(H,21,23).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate has a molecular weight of 357.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate is sourced from PubChem (CID 175485903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).