methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate

C21H25NO5 — CID 173140306

IUPACmethyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1Oc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-16-9-7-10-17(14-16)26-18-11-6-5-8-15(18)12-13-19(23)25-4/h5-11,14H,12-13H2,1-4H3,(H,22,24)
InChIKeyTZQKBJCDUIEXSU-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate

methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate (PubChem CID 173140306) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
PubChem CID173140306
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1Oc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-16-9-7-10-17(14-16)26-18-11-6-5-8-15(18)12-13-19(23)25-4/h5-11,14H,12-13H2,1-4H3,(H,22,24)
InChIKeyTZQKBJCDUIEXSU-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
methyl 3-[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 68843601
tert-butyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 156784847
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate
CID 51182446
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
methyl 3-(5-chloro-2-phenoxyphenyl)propanoate
CID 70289797
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate (CID 173140306) is methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate is COC(=O)CCc1ccccc1Oc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate?
The InChIKey is TZQKBJCDUIEXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)27-20(24)22-16-9-7-10-17(14-16)26-18-11-6-5-8-15(18)12-13-19(23)25-4/h5-11,14H,12-13H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate?
methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate has a molecular weight of 371.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate is sourced from PubChem (CID 173140306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).