tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate

C25H36F3N3O3 — CID 143151435

IUPACtert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate
SMILESCc1ccccc1C[C@H](CC(=O)N1CC(N2CCC(C(F)(F)F)CC2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F3N3O3/c1-17-7-5-6-8-18(17)13-20(29-23(33)34-24(2,3)4)14-22(32)31-15-21(16-31)30-11-9-19(10-12-30)25(26,27)28/h5-8,19-21H,9-16H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyRKLJPODEVHLOKM-HXUWFJFHSA-N
MW483.58 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate (PubChem CID 143151435) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate
PubChem CID143151435
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate
SMILESCc1ccccc1C[C@H](CC(=O)N1CC(N2CCC(C(F)(F)F)CC2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F3N3O3/c1-17-7-5-6-8-18(17)13-20(29-23(33)34-24(2,3)4)14-22(32)31-15-21(16-31)30-11-9-19(10-12-30)25(26,27)28/h5-8,19-21H,9-16H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyRKLJPODEVHLOKM-HXUWFJFHSA-N
XLogP4.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
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tert-butyl N-[(2R)-4-[3-(benzylcarbamoyl)azetidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
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tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate
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tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
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(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
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tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
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tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]carbamate
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tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate (CID 143151435) is tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate is Cc1ccccc1C[C@H](CC(=O)N1CC(N2CCC(C(F)(F)F)CC2)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate?
The InChIKey is RKLJPODEVHLOKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H36F3N3O3/c1-17-7-5-6-8-18(17)13-20(29-23(33)34-24(2,3)4)14-22(32)31-15-21(16-31)30-11-9-19(10-12-30)25(26,27)28/h5-8,19-21H,9-16H2,1-4H3,(H,29,33)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate has a molecular weight of 483.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 143151435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).