ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H23ClFNO4 — CID 67538549

IUPACethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(F)(CCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClFNO4/c1-5-23-14(21)17(19,12-6-8-13(18)9-7-12)10-11-20-15(22)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,20,22)
InChIKeyROXUEFNWFKCDMN-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.98
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 67538549) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID67538549
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(F)(CCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClFNO4/c1-5-23-14(21)17(19,12-6-8-13(18)9-7-12)10-11-20-15(22)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,20,22)
InChIKeyROXUEFNWFKCDMN-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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

Arbaclofen Placarbil
CID 11281011
((S)-1-Formyl-pentyl)-carbamic acid 2-(4-chloro-phenyl)-1,1-dimethyl-ethyl ester
CID 44343007
Ethyl 4-amino-2-(4-chlorophenyl)butanoate--hydrogen chloride (1/1)
CID 48211
4-(tert-Butoxycarbonylamino)-3-(4-chlorophenyl)butanoic acid
CID 13100840
Ethyl N-Boc-4-(4-chlorobenzyl)piperidine-4-carboxylate
CID 16218274
3-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 44607837
Methyl 4-chloro-alpha-((((1,1-dimethylethoxy)carbonyl)amino)methyl)benzenepropanoate
CID 44890986
1-tert-Butyl 4-methyl 4-(4-chlorophenyl)piperidine-1,4-dicarboxylate
CID 49760245
3-(4-Chlorophenyl)-4-[[2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
CID 44216347
3-(((Tert-butoxy)carbonyl)amino)-2-(2-chlorophenyl)propanoic acid
CID 137698924
Ethyl 4-amino-2-(4-chlorophenyl)butanoate
CID 48212
Tert-butyl 4-[1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 17979252

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 67538549) is ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C(F)(CCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ROXUEFNWFKCDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-5-23-14(21)17(19,12-6-8-13(18)9-7-12)10-11-20-15(22)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,20,22).
What are the key properties of ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 359.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 67538549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).