tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H37F3N2O4 — CID 130283281

IUPACtert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1CC(OCc1c(C3CCCCC3C(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C26H37F3N2O4/c1-25(2,3)34-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-35-23(20)15-8-9-15)19-6-4-5-7-21(19)26(27,28)29/h15-19,21H,4-14H2,1-3H3/t16-,17?,18?,19?,21?/m0/s1
InChIKeyBWEMHBKAOXSVPN-PDRSHUBSSA-N
MW498.59 g/mol
LogP6.84
Rot. Bonds5

About tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 130283281) has the molecular formula C26H37F3N2O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID130283281
Molecular FormulaC26H37F3N2O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Nametert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1CC(OCc1c(C3CCCCC3C(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C26H37F3N2O4/c1-25(2,3)34-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-35-23(20)15-8-9-15)19-6-4-5-7-21(19)26(27,28)29/h15-19,21H,4-14H2,1-3H3/t16-,17?,18?,19?,21?/m0/s1
InChIKeyBWEMHBKAOXSVPN-PDRSHUBSSA-N
XLogP6.84
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 130283281) is tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@H]1CC(OCc1c(C3CCCCC3C(F)(F)F)noc1C1CC1)C2.
What is the InChIKey of tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BWEMHBKAOXSVPN-PDRSHUBSSA-N. The full InChI is InChI=1S/C26H37F3N2O4/c1-25(2,3)34-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-35-23(20)15-8-9-15)19-6-4-5-7-21(19)26(27,28)29/h15-19,21H,4-14H2,1-3H3/t16-,17?,18?,19?,21?/m0/s1.
What are the key properties of tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 130283281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).