methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate

C13H18FN3O2 — CID 135382789

IUPACmethyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,11(18)19-3)9-4-5-17(8-9)12-15-6-10(14)7-16-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDXCFROCOJOQMTC-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.64
Rot. Bonds3

About methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate

methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate (PubChem CID 135382789) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate
PubChem CID135382789
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Namemethyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,11(18)19-3)9-4-5-17(8-9)12-15-6-10(14)7-16-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDXCFROCOJOQMTC-UHFFFAOYSA-N
XLogP1.64
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate (CID 135382789) is methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1CCN(c2ncc(F)cn2)C1.
What is the InChIKey of methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate?
The InChIKey is DXCFROCOJOQMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,11(18)19-3)9-4-5-17(8-9)12-15-6-10(14)7-16-12/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate?
methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate has a molecular weight of 267.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 135382789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).