tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H23F3N2O3 — CID 91409527

IUPACtert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(24)23-9-7-15(8-10-23)22-25-12-13-5-4-6-14(11-13)18(19,20)21/h4-7,11,22H,8-10,12H2,1-3H3
InChIKeyNFCDDPTYWBVJAY-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91409527) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID91409527
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(24)23-9-7-15(8-10-23)22-25-12-13-5-4-6-14(11-13)18(19,20)21/h4-7,11,22H,8-10,12H2,1-3H3
InChIKeyNFCDDPTYWBVJAY-UHFFFAOYSA-N
XLogP4.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-Trifluoromethylbenzyloxyimino)piperidine-1-carboxylic acid tert-butyl ester
CID 86636699
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90690401
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 90695883
3-(2-hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90851214
2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90874551
2-piperidin-1-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90930372
N-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,6-tetrahydropyridin-4-amine
CID 90942447
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90971763
3-(3-hydroxypropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91002532
4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91062554
2-(2,2,2-trifluoroethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 91073384
3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91086487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 91409527) is tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NFCDDPTYWBVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(24)23-9-7-15(8-10-23)22-25-12-13-5-4-6-14(11-13)18(19,20)21/h4-7,11,22H,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91409527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).