tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C13H18ClFN4O2 — CID 87608036

IUPACtert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h6,8H,4-5,7H2,1-3H3,(H,16,17,18)/t8-/m1/s1
InChIKeyWXOHJUZHTYDFHU-MRVPVSSYSA-N
MW316.76 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 87608036) has the molecular formula C13H18ClFN4O2 and a molecular weight of 316.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID87608036
Molecular FormulaC13H18ClFN4O2
Molecular Weight316.76 g/mol
Exact Mass316.11
IUPAC Nametert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h6,8H,4-5,7H2,1-3H3,(H,16,17,18)/t8-/m1/s1
InChIKeyWXOHJUZHTYDFHU-MRVPVSSYSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 87608036) is tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WXOHJUZHTYDFHU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h6,8H,4-5,7H2,1-3H3,(H,16,17,18)/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 316.76 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87608036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).