tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate

C21H22ClFN2O3 — CID 154627619

IUPACtert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C21H22ClFN2O3/c1-21(2,3)28-20(27)25-12-11-17(25)19(26)24-16-10-6-8-14(18(16)23)13-7-4-5-9-15(13)22/h4-10,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyVNEGNDLSJWZOKW-UHFFFAOYSA-N
MW404.87 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate

tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 154627619) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
PubChem CID154627619
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Nametert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C21H22ClFN2O3/c1-21(2,3)28-20(27)25-12-11-17(25)19(26)24-16-10-6-8-14(18(16)23)13-7-4-5-9-15(13)22/h4-10,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyVNEGNDLSJWZOKW-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126628845
tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
CID 126647433
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate
CID 140882392
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 90832899
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate (CID 154627619) is tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is VNEGNDLSJWZOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-21(2,3)28-20(27)25-12-11-17(25)19(26)24-16-10-6-8-14(18(16)23)13-7-4-5-9-15(13)22/h4-10,17H,11-12H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 404.87 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 154627619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).