methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate

C10H12ClN3O2 — CID 122238884

IUPACmethyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)ncn2)C1
InChIInChI=1S/C10H12ClN3O2/c1-16-10(15)7-2-3-14(5-7)9-4-8(11)12-6-13-9/h4,6-7H,2-3,5H2,1H3
InChIKeyHCOOBXSWFBFLFG-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.13
Rot. Bonds2

About methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate

methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 122238884) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID122238884
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Namemethyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)ncn2)C1
InChIInChI=1S/C10H12ClN3O2/c1-16-10(15)7-2-3-14(5-7)9-4-8(11)12-6-13-9/h4,6-7H,2-3,5H2,1H3
InChIKeyHCOOBXSWFBFLFG-UHFFFAOYSA-N
XLogP1.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate (CID 122238884) is methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cc(Cl)ncn2)C1.
What is the InChIKey of methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is HCOOBXSWFBFLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-16-10(15)7-2-3-14(5-7)9-4-8(11)12-6-13-9/h4,6-7H,2-3,5H2,1H3.
What are the key properties of methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 122238884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).