tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate

C31H37F3N2O5 — CID 59161586

IUPACtert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)C(=O)CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C31H37F3N2O5/c1-30(2,3)41-26(38)10-7-17-35-29(39)25(37)16-13-21-12-14-22-27(19-8-5-4-6-9-19)36-24-15-11-20(31(32,33)34)18-23(24)28(22)40-21/h4-6,8-9,11,15,18,21-22,27-28,36H,7,10,12-14,16-17H2,1-3H3,(H,35,39)/t21-,22+,27+,28+/m1/s1
InChIKeyFRTDVJBBMDPXRD-HDYVOGQZSA-N
MW574.64 g/mol
LogP6.30
Rot. Bonds9

About tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate

tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate (PubChem CID 59161586) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate
PubChem CID59161586
Molecular FormulaC31H37F3N2O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC Nametert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)C(=O)CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C31H37F3N2O5/c1-30(2,3)41-26(38)10-7-17-35-29(39)25(37)16-13-21-12-14-22-27(19-8-5-4-6-9-19)36-24-15-11-20(31(32,33)34)18-23(24)28(22)40-21/h4-6,8-9,11,15,18,21-22,27-28,36H,7,10,12-14,16-17H2,1-3H3,(H,35,39)/t21-,22+,27+,28+/m1/s1
InChIKeyFRTDVJBBMDPXRD-HDYVOGQZSA-N
XLogP6.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate (CID 59161586) is tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)C(=O)CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate?
The InChIKey is FRTDVJBBMDPXRD-HDYVOGQZSA-N. The full InChI is InChI=1S/C31H37F3N2O5/c1-30(2,3)41-26(38)10-7-17-35-29(39)25(37)16-13-21-12-14-22-27(19-8-5-4-6-9-19)36-24-15-11-20(31(32,33)34)18-23(24)28(22)40-21/h4-6,8-9,11,15,18,21-22,27-28,36H,7,10,12-14,16-17H2,1-3H3,(H,35,39)/t21-,22+,27+,28+/m1/s1.
What are the key properties of tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate?
tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate has a molecular weight of 574.64 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-2-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 59161586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).