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

C16H25FN2O3 — CID 90019875

IUPACtert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-9(2)11(17)8-18-14(20)13-7-10-6-12(10)19(13)15(21)22-16(3,4)5/h10,12-13H,6-8H2,1-5H3,(H,18,20)/t10-,12-,13+/m1/s1
InChIKeyCOUJJINAUSWARQ-RTXFEEFZSA-N
MW312.39 g/mol
LogP2.76
Rot. Bonds3

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

tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019875) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019875
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Nametert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-9(2)11(17)8-18-14(20)13-7-10-6-12(10)19(13)15(21)22-16(3,4)5/h10,12-13H,6-8H2,1-5H3,(H,18,20)/t10-,12-,13+/m1/s1
InChIKeyCOUJJINAUSWARQ-RTXFEEFZSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019239
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
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
(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 (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
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-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135221644
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019875) is tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is COUJJINAUSWARQ-RTXFEEFZSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-9(2)11(17)8-18-14(20)13-7-10-6-12(10)19(13)15(21)22-16(3,4)5/h10,12-13H,6-8H2,1-5H3,(H,18,20)/t10-,12-,13+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.76, 3 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-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).