methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate

C21H25NO5 — CID 91382246

IUPACmethyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)26-14-19(23)25-4/h5-12H,13-14H2,1-4H3,(H,22,24)
InChIKeyQGSNZKPACIAPPV-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.93
Rot. Bonds6

About methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate

methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate (PubChem CID 91382246) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
PubChem CID91382246
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)26-14-19(23)25-4/h5-12H,13-14H2,1-4H3,(H,22,24)
InChIKeyQGSNZKPACIAPPV-UHFFFAOYSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]carbamate
CID 54483858
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
CID 67256823
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate (CID 91382246) is methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate is COC(=O)COc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate?
The InChIKey is QGSNZKPACIAPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)26-14-19(23)25-4/h5-12H,13-14H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate?
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate has a molecular weight of 371.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 91382246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).