(3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid

C9H11FN4O3 — CID 154182429

IUPAC(3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid
SMILESNc1nc(O[C@H]2CCN(C(=O)O)C2)ncc1F
InChIInChI=1S/C9H11FN4O3/c10-6-3-12-8(13-7(6)11)17-5-1-2-14(4-5)9(15)16/h3,5H,1-2,4H2,(H,15,16)(H2,11,12,13)/t5-/m0/s1
InChIKeyQMLAFSBCQXFHMF-YFKPBYRVSA-N
MW242.21 g/mol
LogP0.33
Rot. Bonds2

About (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid

(3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid (PubChem CID 154182429) has the molecular formula C9H11FN4O3 and a molecular weight of 242.21 g/mol. Its IUPAC name is (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid
PubChem CID154182429
Molecular FormulaC9H11FN4O3
Molecular Weight242.21 g/mol
Exact Mass242.08
IUPAC Name(3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid
SMILESNc1nc(O[C@H]2CCN(C(=O)O)C2)ncc1F
InChIInChI=1S/C9H11FN4O3/c10-6-3-12-8(13-7(6)11)17-5-1-2-14(4-5)9(15)16/h3,5H,1-2,4H2,(H,15,16)(H2,11,12,13)/t5-/m0/s1
InChIKeyQMLAFSBCQXFHMF-YFKPBYRVSA-N
XLogP0.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-{[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]amino}ethyl)-1,3-oxazolidin-2-one
CID 72906073
(3S)-N-cyclopentyl-3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxamide
CID 129356218
[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 129491157
ethyl (3S)-3-pyrimidin-2-yloxypyrrolidine-1-carboxylate
CID 129526133
Tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 44542264
1-[2-(4-Amino-5-fluoropyrimidin-2-yl)oxyethyl]pyrrolidin-2-one
CID 57818518
(R)-3-(5-Fluoro-pyrimidin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66519798
5-Fluoro-2-pyrrolidin-3-yloxypyrimidin-4-amine
CID 66649936
5-fluoro-2-[(3R)-pyrrolidin-3-yloxy]pyrimidine
CID 71643580
5-Fluoro-2-pyrrolidin-3-yloxypyrimidine
CID 71643588
3-(2-Chloro-5-fluoropyrimidin-4-yl)oxazolidin-2-one
CID 86730264
3-(2-Chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 89478990

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid (CID 154182429) is (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid is Nc1nc(O[C@H]2CCN(C(=O)O)C2)ncc1F.
What is the InChIKey of (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid?
The InChIKey is QMLAFSBCQXFHMF-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11FN4O3/c10-6-3-12-8(13-7(6)11)17-5-1-2-14(4-5)9(15)16/h3,5H,1-2,4H2,(H,15,16)(H2,11,12,13)/t5-/m0/s1.
What are the key properties of (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid?
(3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid has a molecular weight of 242.21 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-amino-5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154182429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).