tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C22H25FN4O3 — CID 169177049

IUPACtert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)cc1-c1ncc(F)cn1
InChIInChI=1S/C22H25FN4O3/c1-12-5-6-15(9-16(12)19-24-10-14(23)11-25-19)26-20(28)18-8-13-7-17(13)27(18)21(29)30-22(2,3)4/h5-6,9-11,13,17-18H,7-8H2,1-4H3,(H,26,28)/t13-,17-,18-/m1/s1
InChIKeySRVSOMCUDQGYHW-FSPWUOQZSA-N
MW412.47 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 169177049) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID169177049
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nametert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)cc1-c1ncc(F)cn1
InChIInChI=1S/C22H25FN4O3/c1-12-5-6-15(9-16(12)19-24-10-14(23)11-25-19)26-20(28)18-8-13-7-17(13)27(18)21(29)30-22(2,3)4/h5-6,9-11,13,17-18H,7-8H2,1-4H3,(H,26,28)/t13-,17-,18-/m1/s1
InChIKeySRVSOMCUDQGYHW-FSPWUOQZSA-N
XLogP3.93
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 169177049) is tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1ccc(NC(=O)[C@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)cc1-c1ncc(F)cn1.
What is the InChIKey of tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is SRVSOMCUDQGYHW-FSPWUOQZSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-12-5-6-15(9-16(12)19-24-10-14(23)11-25-19)26-20(28)18-8-13-7-17(13)27(18)21(29)30-22(2,3)4/h5-6,9-11,13,17-18H,7-8H2,1-4H3,(H,26,28)/t13-,17-,18-/m1/s1.
What are the key properties of tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 169177049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).