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

C13H17BrN2O3 — CID 128982509

IUPAC(5-bromo-2-pyridinyl)-[(2S,4R)-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-WDEREUQCSA-N
MW329.19 g/mol
LogP1.72
Rot. Bonds4

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

(5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128982509) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128982509
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(5-bromo-2-pyridinyl)-[(2S,4R)-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-WDEREUQCSA-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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 128982509) is (5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-[(2S,4R)-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,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DTSGNDALAQHFAG-WDEREUQCSA-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,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
(5-bromo-2-pyridinyl)-[(2S,4R)-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,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128982509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).