tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C17H26F3N3O3 — CID 126643295

IUPACtert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H26F3N3O3/c1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(18,19)20/h10-13H,4-9H2,1-3H3,(H,21,24)/t10-,11?,12-,13+/m1/s1
InChIKeyFKXFNDBZUZHQTR-ODWCKFRGSA-N
MW377.41 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 126643295) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID126643295
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Nametert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H26F3N3O3/c1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(18,19)20/h10-13H,4-9H2,1-3H3,(H,21,24)/t10-,11?,12-,13+/m1/s1
InChIKeyFKXFNDBZUZHQTR-ODWCKFRGSA-N
XLogP2.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 126643295) is tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FKXFNDBZUZHQTR-ODWCKFRGSA-N. The full InChI is InChI=1S/C17H26F3N3O3/c1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(18,19)20/h10-13H,4-9H2,1-3H3,(H,21,24)/t10-,11?,12-,13+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 377.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 126643295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).