methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C16H22FNO4 — CID 177220388

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18(11-14(19)21-4)10-9-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyXKCCSDGRIZNNTE-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 177220388) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID177220388
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18(11-14(19)21-4)10-9-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyXKCCSDGRIZNNTE-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
2-{[(Tert-butoxy)carbonyl](2-phenylethyl)amino}acetic acid
CID 10588743
Leccinine A
CID 54590635
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516
tert-Butyl 3-(4-fluorobenzyl)piperidine-1-carboxylate
CID 12174826
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 12174827
1,1-Dimethylethyl 4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 15751426
Methyl 2-[(4-fluorophenyl)methyl-methoxycarbonylamino]-2-methylpropanoate
CID 71568973
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
(S)-(-)-N-Boc-5-benzyl-2-oxomorpholine
CID 16213224
tert-butyl N-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 102141080

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 177220388) is methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is XKCCSDGRIZNNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18(11-14(19)21-4)10-9-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 311.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 177220388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).