(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C13H17BrN2O3 — CID 128984373

IUPAC(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1ccc(Br)cn1
InChIInChI=1S/C13H17BrN2O3/c1-18-8-10-5-11(19-2)7-16(10)13(17)12-4-3-9(14)6-15-12/h3-4,6,10-11H,5,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyDTSGNDALAQHFAG-QWRGUYRKSA-N
MW329.19 g/mol
LogP1.72
Rot. Bonds4

About (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128984373) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128984373
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1ccc(Br)cn1
InChIInChI=1S/C13H17BrN2O3/c1-18-8-10-5-11(19-2)7-16(10)13(17)12-4-3-9(14)6-15-12/h3-4,6,10-11H,5,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyDTSGNDALAQHFAG-QWRGUYRKSA-N
XLogP1.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982509
(5-bromo-3-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984339
(3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984375
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982591
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 128982593
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128984337
(4-fluoro-3-methoxyphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982637
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 128982599
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128983104
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
(5-bromo-2-pyridinyl)-(4-ethoxypiperidin-1-yl)methanone
CID 62954265

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 128984373) is (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1C[C@H](OC)CN1C(=O)c1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DTSGNDALAQHFAG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-18-8-10-5-11(19-2)7-16(10)13(17)12-4-3-9(14)6-15-12/h3-4,6,10-11H,5,7-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 329.19 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128984373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).