ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate

C19H26F3NO5 — CID 67072112

IUPACethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(N(C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO5/c1-8-26-15(24)18(5,6)27-14-10-12(19(20,21)22)9-13(11-14)23(7)16(25)28-17(2,3)4/h9-11H,8H2,1-7H3
InChIKeyBNZRFJZVLWPPBG-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.80
Rot. Bonds5

About ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate

ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate (PubChem CID 67072112) has the molecular formula C19H26F3NO5 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate
PubChem CID67072112
Molecular FormulaC19H26F3NO5
Molecular Weight405.41 g/mol
Exact Mass405.18
IUPAC Nameethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(N(C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO5/c1-8-26-15(24)18(5,6)27-14-10-12(19(20,21)22)9-13(11-14)23(7)16(25)28-17(2,3)4/h9-11H,8H2,1-7H3
InChIKeyBNZRFJZVLWPPBG-UHFFFAOYSA-N
XLogP4.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbamate
CID 160630611
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
N-[3,5-bis(trifluoromethyl)phenyl]-N-methylpropanamide
CID 58356050
tert-butyl N-[4-(2-hydroxyethyl)-3,5-dimethylphenyl]-N-methylcarbamate
CID 118480309
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
ethyl 2-methyl-2-[4-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethenyl]phenoxy]propanoate
CID 68833406
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate (CID 67072112) is ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1cc(N(C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is BNZRFJZVLWPPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO5/c1-8-26-15(24)18(5,6)27-14-10-12(19(20,21)22)9-13(11-14)23(7)16(25)28-17(2,3)4/h9-11H,8H2,1-7H3.
What are the key properties of ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate?
ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 405.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 67072112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).