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

C15H21BrN2O2 — CID 129483548

IUPAC(3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ccc(Br)cn1
InChIInChI=1S/C15H21BrN2O2/c1-15(19)6-8-20-10-12(15)13-3-2-7-18(13)14-5-4-11(16)9-17-14/h4-5,9,12-13,19H,2-3,6-8,10H2,1H3/t12-,13+,15-/m0/s1
InChIKeyXQDBXCDGORXVBP-GUTXKFCHSA-N
MW341.25 g/mol
LogP2.60
Rot. Bonds2

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

(3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129483548) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129483548
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ccc(Br)cn1
InChIInChI=1S/C15H21BrN2O2/c1-15(19)6-8-20-10-12(15)13-3-2-7-18(13)14-5-4-11(16)9-17-14/h4-5,9,12-13,19H,2-3,6-8,10H2,1H3/t12-,13+,15-/m0/s1
InChIKeyXQDBXCDGORXVBP-GUTXKFCHSA-N
XLogP2.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129483548) is (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ccc(Br)cn1.
What is the InChIKey of (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is XQDBXCDGORXVBP-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(19)6-8-20-10-12(15)13-3-2-7-18(13)14-5-4-11(16)9-17-14/h4-5,9,12-13,19H,2-3,6-8,10H2,1H3/t12-,13+,15-/m0/s1.
What are the key properties of (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 341.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129483548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).