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

C16H23NO5 — CID 59456133

IUPACmethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(19)17-10-9-12-5-7-13(8-6-12)21-11-14(18)20-4/h5-8H,9-11H2,1-4H3,(H,17,19)
InChIKeyTUSIDNKDPCILTI-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.31
Rot. Bonds6

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

methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate (PubChem CID 59456133) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
PubChem CID59456133
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(19)17-10-9-12-5-7-13(8-6-12)21-11-14(18)20-4/h5-8H,9-11H2,1-4H3,(H,17,19)
InChIKeyTUSIDNKDPCILTI-UHFFFAOYSA-N
XLogP2.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
methyl 2-(4-propylphenoxy)acetate
CID 19911850
tert-butyl N-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]carbamate
CID 86752191
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate (CID 59456133) is methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate is COC(=O)COc1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate?
The InChIKey is TUSIDNKDPCILTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(19)17-10-9-12-5-7-13(8-6-12)21-11-14(18)20-4/h5-8H,9-11H2,1-4H3,(H,17,19).
What are the key properties of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate?
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate has a molecular weight of 309.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate is sourced from PubChem (CID 59456133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).