ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate

C19H23F3N2O3 — CID 172589177

IUPACethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate
SMILESCCOC(=O)C[C@H](NCC1CCC1)c1cc2c(c(C(F)(F)F)c1)CNC2=O
InChIInChI=1S/C19H23F3N2O3/c1-2-27-17(25)8-16(23-9-11-4-3-5-11)12-6-13-14(10-24-18(13)26)15(7-12)19(20,21)22/h6-7,11,16,23H,2-5,8-10H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyNGBCXLVOVYJDLF-INIZCTEOSA-N
MW384.40 g/mol
LogP3.33
Rot. Bonds7

About ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate

ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate (PubChem CID 172589177) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate
PubChem CID172589177
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nameethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate
SMILESCCOC(=O)C[C@H](NCC1CCC1)c1cc2c(c(C(F)(F)F)c1)CNC2=O
InChIInChI=1S/C19H23F3N2O3/c1-2-27-17(25)8-16(23-9-11-4-3-5-11)12-6-13-14(10-24-18(13)26)15(7-12)19(20,21)22/h6-7,11,16,23H,2-5,8-10H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyNGBCXLVOVYJDLF-INIZCTEOSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2S,6S)-6-ethylpiperidin-2-yl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947778
6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947783
ethyl 3-(3,5-dimethoxyphenyl)-3-(ethylamino)propanoate
CID 65233825
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589090
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate
CID 118242129
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
CID 65235735

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate (CID 172589177) is ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate is CCOC(=O)C[C@H](NCC1CCC1)c1cc2c(c(C(F)(F)F)c1)CNC2=O.
What is the InChIKey of ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate?
The InChIKey is NGBCXLVOVYJDLF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-2-27-17(25)8-16(23-9-11-4-3-5-11)12-6-13-14(10-24-18(13)26)15(7-12)19(20,21)22/h6-7,11,16,23H,2-5,8-10H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate?
ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate has a molecular weight of 384.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(cyclobutylmethylamino)-3-[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]propanoate is sourced from PubChem (CID 172589177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).