tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C17H21F3N2O2 — CID 164682239

IUPACtert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C17H21F3N2O2/c1-15(2,3)24-14(23)22-7-6-16(8-12(16)10-22)13-5-4-11(9-21-13)17(18,19)20/h4-5,9,12H,6-8,10H2,1-3H3/t12?,16-/m1/s1
InChIKeyLBTMKZBGVCENNJ-PVQCJRHBSA-N
MW342.36 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 164682239) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID164682239
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Nametert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C17H21F3N2O2/c1-15(2,3)24-14(23)22-7-6-16(8-12(16)10-22)13-5-4-11(9-21-13)17(18,19)20/h4-5,9,12H,6-8,10H2,1-3H3/t12?,16-/m1/s1
InChIKeyLBTMKZBGVCENNJ-PVQCJRHBSA-N
XLogP4.00
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-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

Deschloro Loratadine
CID 12884174
tert-butyl 6-amino-5,7,7-tricyano-8-(3-pyridinyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 657576
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
US11459336, Example 53
CID 155386759
US11459336, Example 48
CID 155386773
US11459336, Example 52
CID 155386801
4,4,4-Trifluoro-1-[4-(2-methyl-4-pyridyl)-1-piperidyl]butan-1-one
CID 137500433
tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 56679462
US10030012, Example 66
CID 78318311
US10030012, Example 70
CID 78318315
US10030012, Example 77
CID 78318384
US10030012, Example 41
CID 78319055

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 164682239) is tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(C(F)(F)F)cn3)CC2C1.
What is the InChIKey of tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is LBTMKZBGVCENNJ-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-15(2,3)24-14(23)22-7-6-16(8-12(16)10-22)13-5-4-11(9-21-13)17(18,19)20/h4-5,9,12H,6-8,10H2,1-3H3/t12?,16-/m1/s1.
What are the key properties of tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 164682239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).