benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate

C21H22F3NO4 — CID 135031037

IUPACbenzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCN(CC)C(=O)[C@H](C(=O)OCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-25(4-2)19(26)18(20(27)28-14-15-8-6-5-7-9-15)16-10-12-17(13-11-16)29-21(22,23)24/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1
InChIKeyOTFVFYPOYBIBRM-GOSISDBHSA-N
MW409.40 g/mol
LogP4.28
Rot. Bonds8

About benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate

benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 135031037) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID135031037
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Namebenzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCN(CC)C(=O)[C@H](C(=O)OCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-25(4-2)19(26)18(20(27)28-14-15-8-6-5-7-9-15)16-10-12-17(13-11-16)29-21(22,23)24/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1
InChIKeyOTFVFYPOYBIBRM-GOSISDBHSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 3946238
2-(4-Methoxyphenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2908424
N-(2-Cyano-ethyl)-3-(4-fluoro-phenyl)-3-(4-isopropoxy-phenyl)-N-methyl-propionamide
CID 3913781
N,N-diethyl-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanamide
CID 5133646
2-Methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid
CID 25197395
2-Methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid
CID 25197396
2-Methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid
CID 25198240
2-Methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
CID 25199456
N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]butanamide
CID 44293220
4-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 134791039
3-(Dimethylamino)propyl 3-(4-methoxyphenyl)-2-phenylpropanoate--hydrogen chloride (1/1)
CID 202308
Ethyl alpha-(p-methoxyphenyl)-beta-(dimethylamino)propionate
CID 11345737

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate (CID 135031037) is benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate is CCN(CC)C(=O)[C@H](C(=O)OCc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is OTFVFYPOYBIBRM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-25(4-2)19(26)18(20(27)28-14-15-8-6-5-7-9-15)16-10-12-17(13-11-16)29-21(22,23)24/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1.
What are the key properties of benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate?
benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 409.40 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(diethylamino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 135031037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).