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

C16H25FN2O3 — CID 118496608

IUPACtert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)=CCN(F)C(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-10(2)6-7-18(17)14(20)13-9-11-8-12(11)19(13)15(21)22-16(3,4)5/h6,11-13H,7-9H2,1-5H3/t11-,12-,13+/m1/s1
InChIKeySGSFXUYNCBMKPM-UPJWGTAASA-N
MW312.38 g/mol
LogP3.06
Rot. Bonds3

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

tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 118496608) has the molecular formula C16H25FN2O3 and a molecular weight of 312.38 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID118496608
Molecular FormulaC16H25FN2O3
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Nametert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)=CCN(F)C(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-10(2)6-7-18(17)14(20)13-9-11-8-12(11)19(13)15(21)22-16(3,4)5/h6,11-13H,7-9H2,1-5H3/t11-,12-,13+/m1/s1
InChIKeySGSFXUYNCBMKPM-UPJWGTAASA-N
XLogP3.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 118496608) is tert-butyl (1R,3S,5R)-3-[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-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)=CCN(F)C(=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-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is SGSFXUYNCBMKPM-UPJWGTAASA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-10(2)6-7-18(17)14(20)13-9-11-8-12(11)19(13)15(21)22-16(3,4)5/h6,11-13H,7-9H2,1-5H3/t11-,12-,13+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 312.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[fluoro(3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 118496608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).