tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H27ClFN3O3 — CID 144745313

IUPACtert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[H]/N=C(\c1cccc(Cl)c1F)C(C)(C)NC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C21H27ClFN3O3/c1-20(2,3)29-19(28)26-9-12-13(10-26)15(12)18(27)25-21(4,5)17(24)11-7-6-8-14(22)16(11)23/h6-8,12-13,15,24H,9-10H2,1-5H3,(H,25,27)/b24-17+/t12-,13+,15?
InChIKeyAUNJTULTLFLBSV-WWMCXENJSA-N
MW423.92 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 144745313) has the molecular formula C21H27ClFN3O3 and a molecular weight of 423.92 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID144745313
Molecular FormulaC21H27ClFN3O3
Molecular Weight423.92 g/mol
Exact Mass423.17
IUPAC Nametert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[H]/N=C(\c1cccc(Cl)c1F)C(C)(C)NC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C21H27ClFN3O3/c1-20(2,3)29-19(28)26-9-12-13(10-26)15(12)18(27)25-21(4,5)17(24)11-7-6-8-14(22)16(11)23/h6-8,12-13,15,24H,9-10H2,1-5H3,(H,25,27)/b24-17+/t12-,13+,15?
InChIKeyAUNJTULTLFLBSV-WWMCXENJSA-N
XLogP3.85
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 6-[2-(7-chloro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123607747
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287300
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl 6-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123406803
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 144745313) is tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is [H]/N=C(\c1cccc(Cl)c1F)C(C)(C)NC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is AUNJTULTLFLBSV-WWMCXENJSA-N. The full InChI is InChI=1S/C21H27ClFN3O3/c1-20(2,3)29-19(28)26-9-12-13(10-26)15(12)18(27)25-21(4,5)17(24)11-7-6-8-14(22)16(11)23/h6-8,12-13,15,24H,9-10H2,1-5H3,(H,25,27)/b24-17+/t12-,13+,15?.
What are the key properties of tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 423.92 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 144745313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).