tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate

C24H38F3N3O5 — CID 10696905

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C24H38F3N3O5/c1-12(2)16(19(31)24(25,26)27)28-20(32)18-14-8-10-15(11-9-14)30(18)21(33)17(13(3)4)29-22(34)35-23(5,6)7/h12-18H,8-11H2,1-7H3,(H,28,32)(H,29,34)/t14?,15?,16-,17-,18-/m0/s1
InChIKeyPOVHMTSKZXKOCN-CNFALQKSSA-N
MW505.58 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate (PubChem CID 10696905) has the molecular formula C24H38F3N3O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate
PubChem CID10696905
Molecular FormulaC24H38F3N3O5
Molecular Weight505.58 g/mol
Exact Mass505.28
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C24H38F3N3O5/c1-12(2)16(19(31)24(25,26)27)28-20(32)18-14-8-10-15(11-9-14)30(18)21(33)17(13(3)4)29-22(34)35-23(5,6)7/h12-18H,8-11H2,1-7H3,(H,28,32)(H,29,34)/t14?,15?,16-,17-,18-/m0/s1
InChIKeyPOVHMTSKZXKOCN-CNFALQKSSA-N
XLogP3.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

{2-Methyl-1-[(R)-3-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-2-aza-bicyclo[2.2.2]octane-2-carbonyl]-propyl}-carbamic acid tert-butyl ester
CID 73347230
(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 73350322
US20250223259, Example 59
CID 168976355
tert-butyl N-[(2S)-3-methyl-1-[[1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidine-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate
CID 53695864
tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate
CID 56999982
tert-butyl (S)-1-(2,2,2-trifluoroethylcarbamoyl)-2-cyclohexylethylcarbamate
CID 59382986
(S)-[1-(trans-4-amino-cyclohexyl)-2-(3,3-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 60041871
4-Carbamoyl-4-{[4-(3,3,3-trifluoro-propyl)-cyclohexanecarbonyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 66817865
tert-butyl N-[1-(4-aminocyclohexyl)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 69752785
tert-butyl N-[3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 72283012
tert-butyl N-[(2S)-1-[[1-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)piperidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88128853
tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide
CID 143146346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate (CID 10696905) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate?
The InChIKey is POVHMTSKZXKOCN-CNFALQKSSA-N. The full InChI is InChI=1S/C24H38F3N3O5/c1-12(2)16(19(31)24(25,26)27)28-20(32)18-14-8-10-15(11-9-14)30(18)21(33)17(13(3)4)29-22(34)35-23(5,6)7/h12-18H,8-11H2,1-7H3,(H,28,32)(H,29,34)/t14?,15?,16-,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10696905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).