tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate

C20H27ClFNO5 — CID 155744272

IUPACtert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
SMILESCCCCOC1CON=C1c1cc(Cl)c(F)cc1O[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClFNO5/c1-6-7-8-25-17-11-26-23-18(17)13-9-14(21)15(22)10-16(13)27-12(2)19(24)28-20(3,4)5/h9-10,12,17H,6-8,11H2,1-5H3/t12-,17?/m0/s1
InChIKeyZLAGGBFIYLPMQP-WHUIICBVSA-N
MW415.89 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate

tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate (PubChem CID 155744272) has the molecular formula C20H27ClFNO5 and a molecular weight of 415.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
PubChem CID155744272
Molecular FormulaC20H27ClFNO5
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC Nametert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
SMILESCCCCOC1CON=C1c1cc(Cl)c(F)cc1O[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClFNO5/c1-6-7-8-25-17-11-26-23-18(17)13-9-14(21)15(22)10-16(13)27-12(2)19(24)28-20(3,4)5/h9-10,12,17H,6-8,11H2,1-5H3/t12-,17?/m0/s1
InChIKeyZLAGGBFIYLPMQP-WHUIICBVSA-N
XLogP4.51
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 175201392
methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
CID 155744280
(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
CID 155414370
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 175208654
2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
CID 155413638
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
CID 155414219
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
CID 175206538
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
CID 175212739
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 155744337
tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 175212717
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
CID 155413778
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate (CID 155744272) is tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate is CCCCOC1CON=C1c1cc(Cl)c(F)cc1O[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
The InChIKey is ZLAGGBFIYLPMQP-WHUIICBVSA-N. The full InChI is InChI=1S/C20H27ClFNO5/c1-6-7-8-25-17-11-26-23-18(17)13-9-14(21)15(22)10-16(13)27-12(2)19(24)28-20(3,4)5/h9-10,12,17H,6-8,11H2,1-5H3/t12-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate has a molecular weight of 415.89 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate is sourced from PubChem (CID 155744272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).