tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate

C15H23F3N2O3 — CID 20792025

IUPACtert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate
SMILESCCC1=C(C)CN(C(=O)C(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23F3N2O3/c1-6-10-9(2)7-20(12(21)15(16,17)18)8-11(10)19-13(22)23-14(3,4)5/h11H,6-8H2,1-5H3,(H,19,22)/t11-/m1/s1
InChIKeyWHVAPMYWCBSJOU-LLVKDONJSA-N
MW336.35 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate

tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate (PubChem CID 20792025) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate
PubChem CID20792025
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nametert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate
SMILESCCC1=C(C)CN(C(=O)C(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23F3N2O3/c1-6-10-9(2)7-20(12(21)15(16,17)18)8-11(10)19-13(22)23-14(3,4)5/h11H,6-8H2,1-5H3,(H,19,22)/t11-/m1/s1
InChIKeyWHVAPMYWCBSJOU-LLVKDONJSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate (CID 20792025) is tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate is CCC1=C(C)CN(C(=O)C(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
The InChIKey is WHVAPMYWCBSJOU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-6-10-9(2)7-20(12(21)15(16,17)18)8-11(10)19-13(22)23-14(3,4)5/h11H,6-8H2,1-5H3,(H,19,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate has a molecular weight of 336.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-ethyl-5-methyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate is sourced from PubChem (CID 20792025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).