benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene

C23H24F3NO5 — CID 143554181

IUPACbenzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene
SMILESCOC(=O)C[C@H]1CN(C(=O)OCc2ccccc2)CCC1=O.FC(F)(F)c1ccccc1
InChIInChI=1S/C16H19NO5.C7H5F3/c1-21-15(19)9-13-10-17(8-7-14(13)18)16(20)22-11-12-5-3-2-4-6-12;8-7(9,10)6-4-2-1-3-5-6/h2-6,13H,7-11H2,1H3;1-5H/t13-;/m0./s1
InChIKeyOOPFTRCGPRXRFX-ZOWNYOTGSA-N
MW451.44 g/mol
LogP4.48
Rot. Bonds4

About benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene

benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene (PubChem CID 143554181) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene.

Molecular Properties

Compound Namebenzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene
PubChem CID143554181
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Namebenzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene
SMILESCOC(=O)C[C@H]1CN(C(=O)OCc2ccccc2)CCC1=O.FC(F)(F)c1ccccc1
InChIInChI=1S/C16H19NO5.C7H5F3/c1-21-15(19)9-13-10-17(8-7-14(13)18)16(20)22-11-12-5-3-2-4-6-12;8-7(9,10)6-4-2-1-3-5-6/h2-6,13H,7-11H2,1H3;1-5H/t13-;/m0./s1
InChIKeyOOPFTRCGPRXRFX-ZOWNYOTGSA-N
XLogP4.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl 3-isocyano-4-oxopiperidine-1-carboxylate
CID 123682168
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 11337141
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene?
The IUPAC name of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene (CID 143554181) is benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene.
What is the SMILES notation for benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene?
The canonical SMILES for benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene is COC(=O)C[C@H]1CN(C(=O)OCc2ccccc2)CCC1=O.FC(F)(F)c1ccccc1.
What is the InChIKey of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene?
The InChIKey is OOPFTRCGPRXRFX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H19NO5.C7H5F3/c1-21-15(19)9-13-10-17(8-7-14(13)18)16(20)22-11-12-5-3-2-4-6-12;8-7(9,10)6-4-2-1-3-5-6/h2-6,13H,7-11H2,1H3;1-5H/t13-;/m0./s1.
What are the key properties of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene?
benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene has a molecular weight of 451.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene is sourced from PubChem (CID 143554181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).