tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate

C21H26FNO2 — CID 71192085

IUPACtert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate
SMILESCCc1ccc(CNC(C(=O)OC(C)(C)C)c2ccccc2)c(F)c1
InChIInChI=1S/C21H26FNO2/c1-5-15-11-12-17(18(22)13-15)14-23-19(16-9-7-6-8-10-16)20(24)25-21(2,3)4/h6-13,19,23H,5,14H2,1-4H3
InChIKeyCMLAIULENOGRTN-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate

tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate (PubChem CID 71192085) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate
PubChem CID71192085
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate
SMILESCCc1ccc(CNC(C(=O)OC(C)(C)C)c2ccccc2)c(F)c1
InChIInChI=1S/C21H26FNO2/c1-5-15-11-12-17(18(22)13-15)14-23-19(16-9-7-6-8-10-16)20(24)25-21(2,3)4/h6-13,19,23H,5,14H2,1-4H3
InChIKeyCMLAIULENOGRTN-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
CID 139880900
N-[(4-ethyl-2-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]prop-2-en-1-amine
CID 89153376
2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid
CID 62110835
ethyl 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 103600877
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
(2R)-2-[(2-fluorophenyl)methylamino]-2-phenylacetamide
CID 33473493
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
prop-1-en-2-yl 2-[(4-ethylphenyl)methylamino]-2-phenylacetate
CID 89259441
tert-butyl (2R)-2-phenyl-2-[(4-pyrazin-2-yloxyphenyl)methylamino]acetate
CID 86791936
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate?
The IUPAC name of tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate (CID 71192085) is tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate is CCc1ccc(CNC(C(=O)OC(C)(C)C)c2ccccc2)c(F)c1.
What is the InChIKey of tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate?
The InChIKey is CMLAIULENOGRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-5-15-11-12-17(18(22)13-15)14-23-19(16-9-7-6-8-10-16)20(24)25-21(2,3)4/h6-13,19,23H,5,14H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate?
tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate has a molecular weight of 343.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate is sourced from PubChem (CID 71192085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).