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

C13H17BrN2O3 — CID 128984375

IUPAC(3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1ccncc1Br
InChIInChI=1S/C13H17BrN2O3/c1-18-8-9-5-10(19-2)7-16(9)13(17)11-3-4-15-6-12(11)14/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyYKWIIGPQTZKNNT-UWVGGRQHSA-N
MW329.19 g/mol
LogP1.72
Rot. Bonds4

About (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

(3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128984375) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128984375
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1ccncc1Br
InChIInChI=1S/C13H17BrN2O3/c1-18-8-9-5-10(19-2)7-16(9)13(17)11-3-4-15-6-12(11)14/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyYKWIIGPQTZKNNT-UWVGGRQHSA-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 (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(5-bromo-3-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984339
(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984373
(5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982509
(2-fluoro-4-pyrimidin-5-ylphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128983154
3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 128983177
[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1,6-naphthyridin-4-yl)methanone
CID 128989461
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984756
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128984337
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
(3-fluoro-4-pyridinyl)-[(2R)-2-(methoxymethyl)azetidin-1-yl]methanone
CID 164642836
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 128984433

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 128984375) is (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1C[C@H](OC)CN1C(=O)c1ccncc1Br.
What is the InChIKey of (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YKWIIGPQTZKNNT-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-18-8-9-5-10(19-2)7-16(9)13(17)11-3-4-15-6-12(11)14/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
(3-bromo-4-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 (3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128984375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).