(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid

C10H13FN4O3 — CID 137345687

IUPAC(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(N[C@@H]2CN[C@H](C(=O)O)C2)ncc1F
InChIInChI=1S/C10H13FN4O3/c1-18-8-6(11)4-13-10(15-8)14-5-2-7(9(16)17)12-3-5/h4-5,7,12H,2-3H2,1H3,(H,16,17)(H,13,14,15)/t5-,7-/m0/s1
InChIKeyIVQRYQSVDFNKME-FSPLSTOPSA-N
MW256.24 g/mol
LogP-0.15
Rot. Bonds4

About (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 137345687) has the molecular formula C10H13FN4O3 and a molecular weight of 256.24 g/mol. Its IUPAC name is (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid
PubChem CID137345687
Molecular FormulaC10H13FN4O3
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Name(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(N[C@@H]2CN[C@H](C(=O)O)C2)ncc1F
InChIInChI=1S/C10H13FN4O3/c1-18-8-6(11)4-13-10(15-8)14-5-2-7(9(16)17)12-3-5/h4-5,7,12H,2-3H2,1H3,(H,16,17)(H,13,14,15)/t5-,7-/m0/s1
InChIKeyIVQRYQSVDFNKME-FSPLSTOPSA-N
XLogP-0.15
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid (CID 137345687) is (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid is COc1nc(N[C@@H]2CN[C@H](C(=O)O)C2)ncc1F.
What is the InChIKey of (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is IVQRYQSVDFNKME-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H13FN4O3/c1-18-8-6(11)4-13-10(15-8)14-5-2-7(9(16)17)12-3-5/h4-5,7,12H,2-3H2,1H3,(H,16,17)(H,13,14,15)/t5-,7-/m0/s1.
What are the key properties of (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 256.24 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137345687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).