3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid

C18H15F3N2O5 — CID 90019913

IUPAC3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid
SMILESO=C(Nc1cc(OC2CN(C(=O)O)C2)cc(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C18H15F3N2O5/c19-18(20,21)11-6-12(22-16(24)28-13-4-2-1-3-5-13)8-14(7-11)27-15-9-23(10-15)17(25)26/h1-8,15H,9-10H2,(H,22,24)(H,25,26)
InChIKeyOJHUJYMZPPDCAA-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.06
Rot. Bonds4

About 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid

3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid (PubChem CID 90019913) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid
PubChem CID90019913
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid
SMILESO=C(Nc1cc(OC2CN(C(=O)O)C2)cc(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C18H15F3N2O5/c19-18(20,21)11-6-12(22-16(24)28-13-4-2-1-3-5-13)8-14(7-11)27-15-9-23(10-15)17(25)26/h1-8,15H,9-10H2,(H,22,24)(H,25,26)
InChIKeyOJHUJYMZPPDCAA-UHFFFAOYSA-N
XLogP4.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]carbamate
CID 66876567
phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate
CID 2820524
phenyl N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 118233827
N-phenyl-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 12999550
2-amino-1-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethanone
CID 67479763
phenyl 2-[3-cyclobutyloxy-5-(trifluoromethyl)phenyl]acetate
CID 162181863
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557
6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 158356858
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
phenyl N-[6-(piperidin-4-ylamino)-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 118233953
N-prop-2-ynyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053421
phenyl N-[3-chloro-5-(trifluoromethoxy)phenyl]carbamate
CID 164584375

Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid (CID 90019913) is 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid is O=C(Nc1cc(OC2CN(C(=O)O)C2)cc(C(F)(F)F)c1)Oc1ccccc1.
What is the InChIKey of 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid?
The InChIKey is OJHUJYMZPPDCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c19-18(20,21)11-6-12(22-16(24)28-13-4-2-1-3-5-13)8-14(7-11)27-15-9-23(10-15)17(25)26/h1-8,15H,9-10H2,(H,22,24)(H,25,26).
What are the key properties of 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid?
3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid has a molecular weight of 396.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid is sourced from PubChem (CID 90019913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).