tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate

C17H24F3N3O2 — CID 146753974

IUPACtert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2N)C1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)7-11-6-12(17(18,19)20)10-23(9-11)14-4-5-22-8-13(14)21/h4-5,8,11-12H,6-7,9-10,21H2,1-3H3/t11-,12-/m1/s1
InChIKeyRNYCRMQDEBMZBM-VXGBXAGGSA-N
MW359.39 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate

tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate (PubChem CID 146753974) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate
PubChem CID146753974
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2N)C1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)7-11-6-12(17(18,19)20)10-23(9-11)14-4-5-22-8-13(14)21/h4-5,8,11-12H,6-7,9-10,21H2,1-3H3/t11-,12-/m1/s1
InChIKeyRNYCRMQDEBMZBM-VXGBXAGGSA-N
XLogP3.40
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate (CID 146753974) is tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2N)C1.
What is the InChIKey of tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate?
The InChIKey is RNYCRMQDEBMZBM-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)7-11-6-12(17(18,19)20)10-23(9-11)14-4-5-22-8-13(14)21/h4-5,8,11-12H,6-7,9-10,21H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate has a molecular weight of 359.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 146753974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).