methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate

C10H12ClFN4O2 — CID 87608330

IUPACmethyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2nc(Cl)ncc2F)CN1
InChIInChI=1S/C10H12ClFN4O2/c1-18-9(17)7-2-5(3-13-7)15-8-6(12)4-14-10(11)16-8/h4-5,7,13H,2-3H2,1H3,(H,14,15,16)/t5-,7-/m0/s1
InChIKeyPDKMBOQRRUAJJW-FSPLSTOPSA-N
MW274.68 g/mol
LogP0.58
Rot. Bonds3

About methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate (PubChem CID 87608330) has the molecular formula C10H12ClFN4O2 and a molecular weight of 274.68 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate
PubChem CID87608330
Molecular FormulaC10H12ClFN4O2
Molecular Weight274.68 g/mol
Exact Mass274.06
IUPAC Namemethyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2nc(Cl)ncc2F)CN1
InChIInChI=1S/C10H12ClFN4O2/c1-18-9(17)7-2-5(3-13-7)15-8-6(12)4-14-10(11)16-8/h4-5,7,13H,2-3H2,1H3,(H,14,15,16)/t5-,7-/m0/s1
InChIKeyPDKMBOQRRUAJJW-FSPLSTOPSA-N
XLogP0.58
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate (CID 87608330) is methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Nc2nc(Cl)ncc2F)CN1.
What is the InChIKey of methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate?
The InChIKey is PDKMBOQRRUAJJW-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H12ClFN4O2/c1-18-9(17)7-2-5(3-13-7)15-8-6(12)4-14-10(11)16-8/h4-5,7,13H,2-3H2,1H3,(H,14,15,16)/t5-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate has a molecular weight of 274.68 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87608330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).