(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid

C13H14BrN3O3 — CID 175313733

IUPAC(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N2CCc3ncc(Br)cc3C2=O)C1
InChIInChI=1S/C13H14BrN3O3/c14-8-5-10-11(15-6-8)2-4-17(12(10)18)9-1-3-16(7-9)13(19)20/h5-6,9H,1-4,7H2,(H,19,20)/t9-/m0/s1
InChIKeyQEEFPDHWKCWORW-VIFPVBQESA-N
MW340.18 g/mol
LogP1.59
Rot. Bonds1

About (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid

(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid (PubChem CID 175313733) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid
PubChem CID175313733
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N2CCc3ncc(Br)cc3C2=O)C1
InChIInChI=1S/C13H14BrN3O3/c14-8-5-10-11(15-6-8)2-4-17(12(10)18)9-1-3-16(7-9)13(19)20/h5-6,9H,1-4,7H2,(H,19,20)/t9-/m0/s1
InChIKeyQEEFPDHWKCWORW-VIFPVBQESA-N
XLogP1.59
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid (CID 175313733) is (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](N2CCc3ncc(Br)cc3C2=O)C1.
What is the InChIKey of (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is QEEFPDHWKCWORW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-8-5-10-11(15-6-8)2-4-17(12(10)18)9-1-3-16(7-9)13(19)20/h5-6,9H,1-4,7H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid?
(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 340.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).