1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate

C19H25F3N2O4 — CID 146425858

IUPAC1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25F3N2O4/c1-5-27-15(25)18(11-24(12-18)16(26)28-17(2,3)4)23-10-13-6-8-14(9-7-13)19(20,21)22/h6-9,23H,5,10-12H2,1-4H3
InChIKeyFHJNMGOPINBTGS-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.35
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate (PubChem CID 146425858) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
PubChem CID146425858
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25F3N2O4/c1-5-27-15(25)18(11-24(12-18)16(26)28-17(2,3)4)23-10-13-6-8-14(9-7-13)19(20,21)22/h6-9,23H,5,10-12H2,1-4H3
InChIKeyFHJNMGOPINBTGS-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
CID 146425482
1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 118978304
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate
CID 161214776
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
CID 146465182

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate (CID 146425858) is 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate is CCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate?
The InChIKey is FHJNMGOPINBTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-5-27-15(25)18(11-24(12-18)16(26)28-17(2,3)4)23-10-13-6-8-14(9-7-13)19(20,21)22/h6-9,23H,5,10-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate is sourced from PubChem (CID 146425858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).