tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate

C22H24ClFN2O3 — CID 118903335

IUPACtert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C22H24ClFN2O3/c1-21(2,3)29-20(28)26-13-22(24,14-26)12-15-4-10-18(11-5-15)25-19(27)16-6-8-17(23)9-7-16/h4-11H,12-14H2,1-3H3,(H,25,27)
InChIKeyVAYRUDRLWZIGOF-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 118903335) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID118903335
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C22H24ClFN2O3/c1-21(2,3)29-20(28)26-13-22(24,14-26)12-15-4-10-18(11-5-15)25-19(27)16-6-8-17(23)9-7-16/h4-11H,12-14H2,1-3H3,(H,25,27)
InChIKeyVAYRUDRLWZIGOF-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522
tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate
CID 58001141
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate (CID 118903335) is tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is VAYRUDRLWZIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-21(2,3)29-20(28)26-13-22(24,14-26)12-15-4-10-18(11-5-15)25-19(27)16-6-8-17(23)9-7-16/h4-11H,12-14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 118903335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).