methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate

C14H14BrN3O3 — CID 59287008

IUPACmethyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ncccc3cc2Br)CN1
InChIInChI=1S/C14H14BrN3O3/c1-20-14(19)11-6-9(7-17-11)21-13-10(15)5-8-3-2-4-16-12(8)18-13/h2-5,9,11,17H,6-7H2,1H3/t9-,11+/m1/s1
InChIKeyBWNSRBRDMRWMNM-KOLCDFICSA-N
MW352.19 g/mol
LogP1.67
Rot. Bonds3

About methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate (PubChem CID 59287008) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate
PubChem CID59287008
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ncccc3cc2Br)CN1
InChIInChI=1S/C14H14BrN3O3/c1-20-14(19)11-6-9(7-17-11)21-13-10(15)5-8-3-2-4-16-12(8)18-13/h2-5,9,11,17H,6-7H2,1H3/t9-,11+/m1/s1
InChIKeyBWNSRBRDMRWMNM-KOLCDFICSA-N
XLogP1.67
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate (CID 59287008) is methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc3ncccc3cc2Br)CN1.
What is the InChIKey of methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate?
The InChIKey is BWNSRBRDMRWMNM-KOLCDFICSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-20-14(19)11-6-9(7-17-11)21-13-10(15)5-8-3-2-4-16-12(8)18-13/h2-5,9,11,17H,6-7H2,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate has a molecular weight of 352.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59287008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).