tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C19H29F3N2O4 — CID 10501498

IUPACtert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C19H29F3N2O4/c1-10(2)13(15(25)19(20,21)22)23-16(26)14-11-6-8-12(9-7-11)24(14)17(27)28-18(3,4)5/h10-14H,6-9H2,1-5H3,(H,23,26)/t11?,12?,13-,14-/m0/s1
InChIKeyLKAXWYPUGDWZJX-HOAMVYINSA-N
MW406.45 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 10501498) has the molecular formula C19H29F3N2O4 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID10501498
Molecular FormulaC19H29F3N2O4
Molecular Weight406.45 g/mol
Exact Mass406.21
IUPAC Nametert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C19H29F3N2O4/c1-10(2)13(15(25)19(20,21)22)23-16(26)14-11-6-8-12(9-7-11)24(14)17(27)28-18(3,4)5/h10-14H,6-9H2,1-5H3,(H,23,26)/t11?,12?,13-,14-/m0/s1
InChIKeyLKAXWYPUGDWZJX-HOAMVYINSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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

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 (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-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155595777
tert-butyl (1S,3S,4R)-3-acetyl-6,6-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772782
tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772787
tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 156569489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 10501498) is tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)[C@H](NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LKAXWYPUGDWZJX-HOAMVYINSA-N. The full InChI is InChI=1S/C19H29F3N2O4/c1-10(2)13(15(25)19(20,21)22)23-16(26)14-11-6-8-12(9-7-11)24(14)17(27)28-18(3,4)5/h10-14H,6-9H2,1-5H3,(H,23,26)/t11?,12?,13-,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 10501498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).