tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C21H26ClFN2O3 — CID 140776795

IUPACtert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC/C(=C(\F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C21H26ClFN2O3/c1-12(14-7-5-6-8-15(14)22)16(23)11-24-19(26)18-10-13-9-17(13)25(18)20(27)28-21(2,3)4/h5-8,13,17-18H,9-11H2,1-4H3,(H,24,26)/b16-12+/t13-,17-,18+/m1/s1
InChIKeyGMKNGRIHWOBYOY-AWZPQSHLSA-N
MW408.90 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 140776795) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID140776795
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Nametert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC/C(=C(\F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C21H26ClFN2O3/c1-12(14-7-5-6-8-15(14)22)16(23)11-24-19(26)18-10-13-9-17(13)25(18)20(27)28-21(2,3)4/h5-8,13,17-18H,9-11H2,1-4H3,(H,24,26)/b16-12+/t13-,17-,18+/m1/s1
InChIKeyGMKNGRIHWOBYOY-AWZPQSHLSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019875
(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 126642896
tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019239
tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019588
tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90020458
tert-butyl (1R,3S,5R)-3-[[(1R)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90020307
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123322047
tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019365
tert-butyl (1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135221644
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 140776795) is tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C/C(=C(\F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GMKNGRIHWOBYOY-AWZPQSHLSA-N. The full InChI is InChI=1S/C21H26ClFN2O3/c1-12(14-7-5-6-8-15(14)22)16(23)11-24-19(26)18-10-13-9-17(13)25(18)20(27)28-21(2,3)4/h5-8,13,17-18H,9-11H2,1-4H3,(H,24,26)/b16-12+/t13-,17-,18+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 408.90 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 140776795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).