[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate

C16H20F3NO5 — CID 140671161

IUPAC[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate
SMILESCCN(OC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO5/c1-5-20(14(22)24-15(2,3)4)25-13(21)10-11-6-8-12(9-7-11)23-16(17,18)19/h6-9H,5,10H2,1-4H3
InChIKeyMDLPRUBWKQFDCA-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.84
Rot. Bonds4

About [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate

[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate (PubChem CID 140671161) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Name[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate
PubChem CID140671161
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate
SMILESCCN(OC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO5/c1-5-20(14(22)24-15(2,3)4)25-13(21)10-11-6-8-12(9-7-11)23-16(17,18)19/h6-9H,5,10H2,1-4H3
InChIKeyMDLPRUBWKQFDCA-UHFFFAOYSA-N
XLogP3.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 111596763
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982
3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 116746756
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate
CID 90319754
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266

Frequently Asked Questions

What is the IUPAC name of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate (CID 140671161) is [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate is CCN(OC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is MDLPRUBWKQFDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-5-20(14(22)24-15(2,3)4)25-13(21)10-11-6-8-12(9-7-11)23-16(17,18)19/h6-9H,5,10H2,1-4H3.
What are the key properties of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate?
[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 363.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 140671161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).