tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate

C15H18ClFN2O3 — CID 146381024

IUPACtert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H18ClFN2O3/c1-15(2,3)22-14(21)19-7-10(8-19)18-13(20)11-5-4-9(17)6-12(11)16/h4-6,10H,7-8H2,1-3H3,(H,18,20)
InChIKeyROXRCOBCEYWOIV-UHFFFAOYSA-N
MW328.77 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate (PubChem CID 146381024) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
PubChem CID146381024
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Nametert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H18ClFN2O3/c1-15(2,3)22-14(21)19-7-10(8-19)18-13(20)11-5-4-9(17)6-12(11)16/h4-6,10H,7-8H2,1-3H3,(H,18,20)
InChIKeyROXRCOBCEYWOIV-UHFFFAOYSA-N
XLogP2.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 154870853
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 59536947
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate (CID 146381024) is tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate?
The InChIKey is ROXRCOBCEYWOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-15(2,3)22-14(21)19-7-10(8-19)18-13(20)11-5-4-9(17)6-12(11)16/h4-6,10H,7-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate has a molecular weight of 328.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 146381024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).