(3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol

C16H23BrN2O2 — CID 129482675

IUPAC(3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCc1cc(N2CCC[C@@H]2[C@@H]2COCC[C@@]2(C)O)ncc1Br
InChIInChI=1S/C16H23BrN2O2/c1-11-8-15(18-9-13(11)17)19-6-3-4-14(19)12-10-21-7-5-16(12,2)20/h8-9,12,14,20H,3-7,10H2,1-2H3/t12-,14+,16+/m0/s1
InChIKeyHWLJSHXVWONZLQ-JGGQBBKZSA-N
MW355.28 g/mol
LogP2.91
Rot. Bonds2

About (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol

(3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129482675) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129482675
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCc1cc(N2CCC[C@@H]2[C@@H]2COCC[C@@]2(C)O)ncc1Br
InChIInChI=1S/C16H23BrN2O2/c1-11-8-15(18-9-13(11)17)19-6-3-4-14(19)12-10-21-7-5-16(12,2)20/h8-9,12,14,20H,3-7,10H2,1-2H3/t12-,14+,16+/m0/s1
InChIKeyHWLJSHXVWONZLQ-JGGQBBKZSA-N
XLogP2.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129482675) is (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is Cc1cc(N2CCC[C@@H]2[C@@H]2COCC[C@@]2(C)O)ncc1Br.
What is the InChIKey of (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is HWLJSHXVWONZLQ-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-8-15(18-9-13(11)17)19-6-3-4-14(19)12-10-21-7-5-16(12,2)20/h8-9,12,14,20H,3-7,10H2,1-2H3/t12-,14+,16+/m0/s1.
What are the key properties of (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 355.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129482675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).