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

C14H20ClFN4O2 — CID 89188911

IUPACtert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1nc(Cl)ncc1F
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-6-4-5-9(20)7-17-11-10(16)8-18-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyQBEFRFMSPZCBFF-UHFFFAOYSA-N
MW330.79 g/mol
LogP3.08
Rot. Bonds3

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

tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 89188911) has the molecular formula C14H20ClFN4O2 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID89188911
Molecular FormulaC14H20ClFN4O2
Molecular Weight330.79 g/mol
Exact Mass330.13
IUPAC Nametert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1nc(Cl)ncc1F
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-6-4-5-9(20)7-17-11-10(16)8-18-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyQBEFRFMSPZCBFF-UHFFFAOYSA-N
XLogP3.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 89188911) is tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QBEFRFMSPZCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-6-4-5-9(20)7-17-11-10(16)8-18-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 330.79 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89188911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).