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

C14H21F3N2O3 — CID 18771320

IUPACtert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate
SMILESCCC1=CCN(C(=O)C(F)(F)F)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N2O3/c1-5-9-6-7-19(11(20)14(15,16)17)8-10(9)18-12(21)22-13(2,3)4/h6,10H,5,7-8H2,1-4H3,(H,18,21)
InChIKeyCEOGXNXVBZRFAV-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.62
Rot. Bonds2

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

tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate (PubChem CID 18771320) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate
PubChem CID18771320
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate
SMILESCCC1=CCN(C(=O)C(F)(F)F)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N2O3/c1-5-9-6-7-19(11(20)14(15,16)17)8-10(9)18-12(21)22-13(2,3)4/h6,10H,5,7-8H2,1-4H3,(H,18,21)
InChIKeyCEOGXNXVBZRFAV-UHFFFAOYSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 20792025
CID 20792025
CID 22474739
CID 22474739
CID 60004296
CID 60004296
CID 72786236
CID 72786236
CID 134429796
CID 134429796
CID 134429799
CID 134429799
CID 134429865
CID 134429865
CID 134438055
CID 134438055
CID 134438057
CID 134438057
CID 134438281
CID 134438281
CID 134438322
CID 134438322
CID 135175678
CID 135175678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate (CID 18771320) is tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate is CCC1=CCN(C(=O)C(F)(F)F)CC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
The InChIKey is CEOGXNXVBZRFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c1-5-9-6-7-19(11(20)14(15,16)17)8-10(9)18-12(21)22-13(2,3)4/h6,10H,5,7-8H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate?
tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate has a molecular weight of 322.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]carbamate is sourced from PubChem (CID 18771320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).