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

C16H21F3N4O3 — CID 126487574

IUPACtert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O3/c1-15(2,3)26-14(25)23-10-6-9(10)7-11(23)13(24)20-12-4-5-22(21-12)8-16(17,18)19/h4-5,9-11H,6-8H2,1-3H3,(H,20,21,24)/t9?,10-,11+/m1/s1
InChIKeyYFBBTUSBIZCYFP-ZOCYIJKUSA-N
MW374.36 g/mol
LogP2.78
Rot. Bonds3

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

tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 126487574) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID126487574
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Nametert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O3/c1-15(2,3)26-14(25)23-10-6-9(10)7-11(23)13(24)20-12-4-5-22(21-12)8-16(17,18)19/h4-5,9-11H,6-8H2,1-3H3,(H,20,21,24)/t9?,10-,11+/m1/s1
InChIKeyYFBBTUSBIZCYFP-ZOCYIJKUSA-N
XLogP2.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 126487574) is tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is YFBBTUSBIZCYFP-ZOCYIJKUSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-15(2,3)26-14(25)23-10-6-9(10)7-11(23)13(24)20-12-4-5-22(21-12)8-16(17,18)19/h4-5,9-11H,6-8H2,1-3H3,(H,20,21,24)/t9?,10-,11+/m1/s1.
What are the key properties of tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 126487574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).