ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate

C17H23FN2O4 — CID 141079036

IUPACethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)O[C@H]1CCN[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C17H23FN2O4/c1-3-23-16(21)10-20-17(22)24-13-6-7-19-15(9-13)14-5-4-12(18)8-11(14)2/h4-5,8,13,15,19H,3,6-7,9-10H2,1-2H3,(H,20,22)/t13-,15+/m0/s1
InChIKeyYKAQBAQCWJOWLS-DZGCQCFKSA-N
MW338.38 g/mol
LogP2.22
Rot. Bonds5

About ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate

ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate (PubChem CID 141079036) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate
PubChem CID141079036
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nameethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)O[C@H]1CCN[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C17H23FN2O4/c1-3-23-16(21)10-20-17(22)24-13-6-7-19-15(9-13)14-5-4-12(18)8-11(14)2/h4-5,8,13,15,19H,3,6-7,9-10H2,1-2H3,(H,20,22)/t13-,15+/m0/s1
InChIKeyYKAQBAQCWJOWLS-DZGCQCFKSA-N
XLogP2.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]amino]piperidine-1-carboxylate
CID 10831835
Tert-butyl 4-[[1-(4-fluorophenyl)-2-methoxyethyl]amino]piperidine-1-carboxylate
CID 57227215
(R)-tert-butyl 3-((4S,5S)-4-(3,5-difluorobenzyl)-2-oxooxazolidin-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 57881037
[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 57939391
[(2R,4S)-1-[benzyl(methyl)carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 57939410
[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 57939599
[(2R,4S)-2-(4-fluorophenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 57939606
2-[(tert-Butoxycarbonyl)amino]-2-[2-(trifluoromethyl)phenyl]ethyl ethylcarbamate
CID 59536818
Methyl (S)-3-tert-butoxycarbonylamino-2-[4-(4-fluorobenzyl)piperazin-1-yl]propanoate
CID 67057029
tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67271834
(s)-Tert-butyl 3-((4s,5s)-4-(3,5-difluorobenzyl)-2-oxooxazolidin-5-yl)-3,4-dihydroisoquinoline-2(1h)-carboxylate
CID 67271835
(4S,5R)-4-(3,5-difluorobenzyl)-5-((S)-1,2,3,4-tetrahydroisoquinolin-3-yl)oxazolidin-2-one
CID 67271886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate (CID 141079036) is ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate is CCOC(=O)CNC(=O)O[C@H]1CCN[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate?
The InChIKey is YKAQBAQCWJOWLS-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-3-23-16(21)10-20-17(22)24-13-6-7-19-15(9-13)14-5-4-12(18)8-11(14)2/h4-5,8,13,15,19H,3,6-7,9-10H2,1-2H3,(H,20,22)/t13-,15+/m0/s1.
What are the key properties of ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate?
ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate has a molecular weight of 338.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 141079036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).