tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate

C22H33F3N2O5 — CID 21258983

IUPACtert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate
SMILESCC(C)(C)OCc1ccc(CNC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33F3N2O5/c1-20(2,3)31-13-15-9-7-14(8-10-15)12-26-18(29)17(28)16(11-22(23,24)25)27-19(30)32-21(4,5)6/h7-10,16-17,28H,11-13H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyXGNBBLYSXIBMJT-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.82
Rot. Bonds8

About tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate (PubChem CID 21258983) has the molecular formula C22H33F3N2O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate
PubChem CID21258983
Molecular FormulaC22H33F3N2O5
Molecular Weight462.51 g/mol
Exact Mass462.23
IUPAC Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate
SMILESCC(C)(C)OCc1ccc(CNC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33F3N2O5/c1-20(2,3)31-13-15-9-7-14(8-10-15)12-26-18(29)17(28)16(11-22(23,24)25)27-19(30)32-21(4,5)6/h7-10,16-17,28H,11-13H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyXGNBBLYSXIBMJT-UHFFFAOYSA-N
XLogP3.82
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
CID 67767698
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate (CID 21258983) is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate is CC(C)(C)OCc1ccc(CNC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate?
The InChIKey is XGNBBLYSXIBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O5/c1-20(2,3)31-13-15-9-7-14(8-10-15)12-26-18(29)17(28)16(11-22(23,24)25)27-19(30)32-21(4,5)6/h7-10,16-17,28H,11-13H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate has a molecular weight of 462.51 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-5-oxopentan-3-yl]carbamate is sourced from PubChem (CID 21258983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).