tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate

C19H25F3N2O2 — CID 58146702

IUPACtert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H25F3N2O2/c1-18(2,3)26-17(25)10-12-8-14-5-6-15(9-12)24(14)16-7-4-13(11-23-16)19(20,21)22/h4,7,11-12,14-15H,5-6,8-10H2,1-3H3/t12?,14-,15+
InChIKeyXVNDVTHDCFUZNZ-LQDVMPOASA-N
MW370.42 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate

tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 58146702) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID58146702
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H25F3N2O2/c1-18(2,3)26-17(25)10-12-8-14-5-6-15(9-12)24(14)16-7-4-13(11-23-16)19(20,21)22/h4,7,11-12,14-15H,5-6,8-10H2,1-3H3/t12?,14-,15+
InChIKeyXVNDVTHDCFUZNZ-LQDVMPOASA-N
XLogP4.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate (CID 58146702) is tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate is CC(C)(C)OC(=O)CC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is XVNDVTHDCFUZNZ-LQDVMPOASA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-18(2,3)26-17(25)10-12-8-14-5-6-15(9-12)24(14)16-7-4-13(11-23-16)19(20,21)22/h4,7,11-12,14-15H,5-6,8-10H2,1-3H3/t12?,14-,15+.
What are the key properties of tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 370.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 58146702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).