methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate

C17H18F4N2O4 — CID 155146379

IUPACmethyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(N(C(=O)OC)C2(c3ccc(F)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C17H18F4N2O4/c1-26-14(24)22-8-11(9-22)23(15(25)27-2)16(5-6-16)10-3-4-13(18)12(7-10)17(19,20)21/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyZIGUGKUKYURAGE-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.35
Rot. Bonds3

About methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate

methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate (PubChem CID 155146379) has the molecular formula C17H18F4N2O4 and a molecular weight of 390.33 g/mol. Its IUPAC name is methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
PubChem CID155146379
Molecular FormulaC17H18F4N2O4
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Namemethyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(N(C(=O)OC)C2(c3ccc(F)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C17H18F4N2O4/c1-26-14(24)22-8-11(9-22)23(15(25)27-2)16(5-6-16)10-3-4-13(18)12(7-10)17(19,20)21/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyZIGUGKUKYURAGE-UHFFFAOYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate (CID 155146379) is methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate is COC(=O)N1CC(N(C(=O)OC)C2(c3ccc(F)c(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is ZIGUGKUKYURAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O4/c1-26-14(24)22-8-11(9-22)23(15(25)27-2)16(5-6-16)10-3-4-13(18)12(7-10)17(19,20)21/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 390.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 155146379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).