benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate

C27H30F3NO9 — CID 59608855

IUPACbenzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate
SMILESCC(OC(=O)OCC(C)(CO)C(=O)NCc1cccc(C(F)(F)F)c1)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30F3NO9/c1-17(22(33)37-14-19-8-5-4-6-9-19)39-23(34)18(2)40-25(36)38-16-26(3,15-32)24(35)31-13-20-10-7-11-21(12-20)27(28,29)30/h4-12,17-18,32H,13-16H2,1-3H3,(H,31,35)
InChIKeyQNDNCKWDGQTPOD-UHFFFAOYSA-N
MW569.53 g/mol
LogP3.54
Rot. Bonds12

About benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate

benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate (PubChem CID 59608855) has the molecular formula C27H30F3NO9 and a molecular weight of 569.53 g/mol. Its IUPAC name is benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate
PubChem CID59608855
Molecular FormulaC27H30F3NO9
Molecular Weight569.53 g/mol
Exact Mass569.19
IUPAC Namebenzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate
SMILESCC(OC(=O)OCC(C)(CO)C(=O)NCc1cccc(C(F)(F)F)c1)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30F3NO9/c1-17(22(33)37-14-19-8-5-4-6-9-19)39-23(34)18(2)40-25(36)38-16-26(3,15-32)24(35)31-13-20-10-7-11-21(12-20)27(28,29)30/h4-12,17-18,32H,13-16H2,1-3H3,(H,31,35)
InChIKeyQNDNCKWDGQTPOD-UHFFFAOYSA-N
XLogP3.54
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-Isopropoxy-3-(3-{[({[3-(trifluoromethyl)benzyl]oxy}-carbonyl)amino]methyl}phenyl)propanoic acid
CID 57719474
(2S)-2-propan-2-yloxy-3-[3-[[[3-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 57719610
Benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate
CID 58498497
[2-Methyl-3-oxo-2-(propan-2-yloxymethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] 2-methyl-2-phenylmethoxypropanoate
CID 68105781
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
CID 126581332
1-(1-Methoxyethyl)-3,5-bis(trifluoromethyl)benzene;2-methyl-3-oxo-3-(1-phenylethylamino)propanoic acid
CID 142244103
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
CID 167114116
N-benzyl-2,2-difluoro-3-hydroxy-4-phenylmethoxybutanamide
CID 130863195
Benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate
CID 162589731
Benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate
CID 59608856

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate?
The IUPAC name of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate (CID 59608855) is benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate.
What is the SMILES notation for benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate?
The canonical SMILES for benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate is CC(OC(=O)OCC(C)(CO)C(=O)NCc1cccc(C(F)(F)F)c1)C(=O)OC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate?
The InChIKey is QNDNCKWDGQTPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO9/c1-17(22(33)37-14-19-8-5-4-6-9-19)39-23(34)18(2)40-25(36)38-16-26(3,15-32)24(35)31-13-20-10-7-11-21(12-20)27(28,29)30/h4-12,17-18,32H,13-16H2,1-3H3,(H,31,35).
What are the key properties of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate?
benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate has a molecular weight of 569.53 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate is sourced from PubChem (CID 59608855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).