tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C27H33F3N2O7 — CID 118981524

IUPACtert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@@H](NC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F3N2O7/c1-25(2,3)38-13-18(24(36)39-26(4,5)6)31-22(34)20-21(33)17-12-37-14-19(17)32(23(20)35)11-15-7-9-16(10-8-15)27(28,29)30/h7-10,18,33H,11-14H2,1-6H3,(H,31,34)/t18-/m1/s1
InChIKeyVJXLKZBTZJBYGG-GOSISDBHSA-N
MW554.56 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 118981524) has the molecular formula C27H33F3N2O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID118981524
Molecular FormulaC27H33F3N2O7
Molecular Weight554.56 g/mol
Exact Mass554.22
IUPAC Nametert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@@H](NC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F3N2O7/c1-25(2,3)38-13-18(24(36)39-26(4,5)6)31-22(34)20-21(33)17-12-37-14-19(17)32(23(20)35)11-15-7-9-16(10-8-15)27(28,29)30/h7-10,18,33H,11-14H2,1-6H3,(H,31,34)/t18-/m1/s1
InChIKeyVJXLKZBTZJBYGG-GOSISDBHSA-N
XLogP3.91
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 118981524) is tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@@H](NC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is VJXLKZBTZJBYGG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33F3N2O7/c1-25(2,3)38-13-18(24(36)39-26(4,5)6)31-22(34)20-21(33)17-12-37-14-19(17)32(23(20)35)11-15-7-9-16(10-8-15)27(28,29)30/h7-10,18,33H,11-14H2,1-6H3,(H,31,34)/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 554.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 118981524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).