(2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid

C10H12BrN3O3 — CID 155046857

IUPAC(2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)O
InChIInChI=1S/C10H12BrN3O3/c1-6-2-7(5-14(6)10(15)16)17-8-3-12-9(11)13-4-8/h3-4,6-7H,2,5H2,1H3,(H,15,16)/t6-,7+/m0/s1
InChIKeyUFGNJDJRVFODQZ-NKWVEPMBSA-N
MW302.13 g/mol
LogP1.76
Rot. Bonds2

About (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid

(2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046857) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid
PubChem CID155046857
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name(2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)O
InChIInChI=1S/C10H12BrN3O3/c1-6-2-7(5-14(6)10(15)16)17-8-3-12-9(11)13-4-8/h3-4,6-7H,2,5H2,1H3,(H,15,16)/t6-,7+/m0/s1
InChIKeyUFGNJDJRVFODQZ-NKWVEPMBSA-N
XLogP1.76
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid (CID 155046857) is (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid is C[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is UFGNJDJRVFODQZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-6-2-7(5-14(6)10(15)16)17-8-3-12-9(11)13-4-8/h3-4,6-7H,2,5H2,1H3,(H,15,16)/t6-,7+/m0/s1.
What are the key properties of (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid?
(2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 302.13 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).