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

C14H20BrN3O2 — CID 129483373

IUPAC(3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ncc(Br)cn1
InChIInChI=1S/C14H20BrN3O2/c1-14(19)4-6-20-9-11(14)12-3-2-5-18(12)13-16-7-10(15)8-17-13/h7-8,11-12,19H,2-6,9H2,1H3/t11-,12+,14-/m0/s1
InChIKeyUUPCGTPZNGWONB-SCRDCRAPSA-N
MW342.24 g/mol
LogP2.00
Rot. Bonds2

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

(3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129483373) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129483373
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ncc(Br)cn1
InChIInChI=1S/C14H20BrN3O2/c1-14(19)4-6-20-9-11(14)12-3-2-5-18(12)13-16-7-10(15)8-17-13/h7-8,11-12,19H,2-6,9H2,1H3/t11-,12+,14-/m0/s1
InChIKeyUUPCGTPZNGWONB-SCRDCRAPSA-N
XLogP2.00
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129483373) is (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol is C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ncc(Br)cn1.
What is the InChIKey of (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is UUPCGTPZNGWONB-SCRDCRAPSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(19)4-6-20-9-11(14)12-3-2-5-18(12)13-16-7-10(15)8-17-13/h7-8,11-12,19H,2-6,9H2,1H3/t11-,12+,14-/m0/s1.
What are the key properties of (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 342.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129483373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).