tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H24ClFN2O3 — CID 123322047

IUPACtert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCN(C(=O)C1CC2CC2N1C(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C19H24ClFN2O3/c1-5-22(13-8-6-7-12(20)16(13)21)17(24)15-10-11-9-14(11)23(15)18(25)26-19(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3
InChIKeyUNYIEYVYRSXVSD-UHFFFAOYSA-N
MW382.86 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123322047) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123322047
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Nametert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCN(C(=O)C1CC2CC2N1C(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C19H24ClFN2O3/c1-5-22(13-8-6-7-12(20)16(13)21)17(24)15-10-11-9-14(11)23(15)18(25)26-19(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3
InChIKeyUNYIEYVYRSXVSD-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

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
tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
tert-butyl (1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135221644
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 163335581
(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019588
7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 85197002
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123322047) is tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CCN(C(=O)C1CC2CC2N1C(=O)OC(C)(C)C)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is UNYIEYVYRSXVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c1-5-22(13-8-6-7-12(20)16(13)21)17(24)15-10-11-9-14(11)23(15)18(25)26-19(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 382.86 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123322047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).