tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate

C12H16ClN3O3S — CID 154870853

IUPACtert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2csnc2Cl)C1
InChIInChI=1S/C12H16ClN3O3S/c1-12(2,3)19-11(18)16-4-7(5-16)14-10(17)8-6-20-15-9(8)13/h6-7H,4-5H2,1-3H3,(H,14,17)
InChIKeyPVJRRNWANMFPHB-UHFFFAOYSA-N
MW317.80 g/mol
LogP2.15
Rot. Bonds2

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

tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 154870853) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
PubChem CID154870853
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Nametert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2csnc2Cl)C1
InChIInChI=1S/C12H16ClN3O3S/c1-12(2,3)19-11(18)16-4-7(5-16)14-10(17)8-6-20-15-9(8)13/h6-7H,4-5H2,1-3H3,(H,14,17)
InChIKeyPVJRRNWANMFPHB-UHFFFAOYSA-N
XLogP2.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 3-[(4-cyclopropylpyridine-2-carbonyl)amino]azetidine-1-carboxylate
CID 118946329
tert-butyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 156745627
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538746
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate (CID 154870853) is tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2csnc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is PVJRRNWANMFPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-12(2,3)19-11(18)16-4-7(5-16)14-10(17)8-6-20-15-9(8)13/h6-7H,4-5H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 317.80 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 154870853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).