tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate

C21H30FN3O5S — CID 144850483

IUPACtert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCOSN(C)NC(=O)c1cc(C2CC2)c(OCC2CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C21H30FN3O5S/c1-21(2,3)30-20(27)25-10-13(11-25)12-29-18-9-17(22)16(8-15(18)14-6-7-14)19(26)23-24(4)31-28-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,23,26)
InChIKeyNIWBLVIIKPVXBL-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 144850483) has the molecular formula C21H30FN3O5S and a molecular weight of 455.55 g/mol. Its IUPAC name is tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate
PubChem CID144850483
Molecular FormulaC21H30FN3O5S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCOSN(C)NC(=O)c1cc(C2CC2)c(OCC2CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C21H30FN3O5S/c1-21(2,3)30-20(27)25-10-13(11-25)12-29-18-9-17(22)16(8-15(18)14-6-7-14)19(26)23-24(4)31-28-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,23,26)
InChIKeyNIWBLVIIKPVXBL-UHFFFAOYSA-N
XLogP3.73
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
CID 118359725
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
tert-butyl 3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170316001
tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
CID 118353665
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate (CID 144850483) is tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate is COSN(C)NC(=O)c1cc(C2CC2)c(OCC2CN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is NIWBLVIIKPVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O5S/c1-21(2,3)30-20(27)25-10-13(11-25)12-29-18-9-17(22)16(8-15(18)14-6-7-14)19(26)23-24(4)31-28-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 144850483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).