tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate

C18H23F3N2O5 — CID 158329884

IUPACtert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)ccc1OC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23F3N2O5/c1-5-26-15(24)22-13-8-11(18(19,20)21)6-7-14(13)27-12-9-23(10-12)16(25)28-17(2,3)4/h6-8,12H,5,9-10H2,1-4H3,(H,22,24)
InChIKeyGPWHPCNBZKFCKE-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate

tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate (PubChem CID 158329884) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
PubChem CID158329884
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Nametert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)ccc1OC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23F3N2O5/c1-5-26-15(24)22-13-8-11(18(19,20)21)6-7-14(13)27-12-9-23(10-12)16(25)28-17(2,3)4/h6-8,12H,5,9-10H2,1-4H3,(H,22,24)
InChIKeyGPWHPCNBZKFCKE-UHFFFAOYSA-N
XLogP4.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 4-[2-(cyclohexylcarbamoylamino)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 126674622
ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112523331
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
(3R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431517
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate (CID 158329884) is tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate is CCOC(=O)Nc1cc(C(F)(F)F)ccc1OC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate?
The InChIKey is GPWHPCNBZKFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-5-26-15(24)22-13-8-11(18(19,20)21)6-7-14(13)27-12-9-23(10-12)16(25)28-17(2,3)4/h6-8,12H,5,9-10H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 158329884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).