(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C13H16FN3O3 — CID 86283027

IUPAC(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ncc1F
InChIInChI=1S/C13H16FN3O3/c1-20-11-10(14)4-15-13(16-11)17-5-8(7-2-3-7)9(6-17)12(18)19/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyGJYAVHRTEZORHZ-DTWKUNHWSA-N
MW281.29 g/mol
LogP1.17
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 86283027) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID86283027
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ncc1F
InChIInChI=1S/C13H16FN3O3/c1-20-11-10(14)4-15-13(16-11)17-5-8(7-2-3-7)9(6-17)12(18)19/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyGJYAVHRTEZORHZ-DTWKUNHWSA-N
XLogP1.17
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

Methyl 1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidine-4-carboxylate
CID 162376324
1-(5-Fluoro-4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 162376598
(3R*,4R*)-3-cyclopropyl-1-(5-fluoro-4-methoxy-2-pyrimidinyl)-4-methyl-3-pyrrolidinol
CID 72872622
(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063833
(3aR,7aR)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137345259
rel-(3aR,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154812290
Lithium 1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidine-4-carboxylate
CID 168838975
3-[1-(4-Methoxypyrimidin-2-yl)piperidin-4-yl]propanoic acid
CID 55049653
2-[1-(4-Methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995
1-(4-Methoxypyrimidin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 55166350
2-[1-(4-Methoxypyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 65980250
1-(6-Methoxy-5-methylpyrimidin-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 66333551

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 86283027) is (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid is COc1nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ncc1F.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is GJYAVHRTEZORHZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-20-11-10(14)4-15-13(16-11)17-5-8(7-2-3-7)9(6-17)12(18)19/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).