methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate

C20H26ClNO5 — CID 175212739

IUPACmethyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
SMILESCCCCO[C@@H]1CON=C1c1cc(Cl)ccc1O[C@@H](CC1CC1)C(=O)OC
InChIInChI=1S/C20H26ClNO5/c1-3-4-9-25-18-12-26-22-19(18)15-11-14(21)7-8-16(15)27-17(20(23)24-2)10-13-5-6-13/h7-8,11,13,17-18H,3-6,9-10,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyZEDCGCAELHTFHT-ZWKOTPCHSA-N
MW395.88 g/mol
LogP3.98
Rot. Bonds10

About methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate

methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate (PubChem CID 175212739) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
PubChem CID175212739
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Namemethyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
SMILESCCCCO[C@@H]1CON=C1c1cc(Cl)ccc1O[C@@H](CC1CC1)C(=O)OC
InChIInChI=1S/C20H26ClNO5/c1-3-4-9-25-18-12-26-22-19(18)15-11-14(21)7-8-16(15)27-17(20(23)24-2)10-13-5-6-13/h7-8,11,13,17-18H,3-6,9-10,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyZEDCGCAELHTFHT-ZWKOTPCHSA-N
XLogP3.98
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate?
The IUPAC name of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate (CID 175212739) is methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate?
The canonical SMILES for methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate is CCCCO[C@@H]1CON=C1c1cc(Cl)ccc1O[C@@H](CC1CC1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate?
The InChIKey is ZEDCGCAELHTFHT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-3-4-9-25-18-12-26-22-19(18)15-11-14(21)7-8-16(15)27-17(20(23)24-2)10-13-5-6-13/h7-8,11,13,17-18H,3-6,9-10,12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate?
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate has a molecular weight of 395.88 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate is sourced from PubChem (CID 175212739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).