(3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid

C16H23FN4O3 — CID 72891352

IUPAC(3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23FN4O3/c1-2-3-11-9-21(10-12(11)15(22)23)16-18-8-13(17)14(19-16)20-4-6-24-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyRALGEVOXIPXSFJ-VXGBXAGGSA-N
MW338.38 g/mol
LogP1.39
Rot. Bonds5

About (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72891352) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72891352
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Name(3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23FN4O3/c1-2-3-11-9-21(10-12(11)15(22)23)16-18-8-13(17)14(19-16)20-4-6-24-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyRALGEVOXIPXSFJ-VXGBXAGGSA-N
XLogP1.39
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S*,4S*)-4-isopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72866859
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
Ethyl 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-4-carboxylate
CID 50953683
[1-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 78085923
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
Ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate
CID 89143418
1-[5-Fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 176121515
((3R*,4R*)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70768224
3-{(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72841309
(3R*,4R*)-3-cyclopropyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-methyl-3-pyrrolidinol
CID 72859671
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
8-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72876461

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid (CID 72891352) is (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is RALGEVOXIPXSFJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-2-3-11-9-21(10-12(11)15(22)23)16-18-8-13(17)14(19-16)20-4-6-24-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72891352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).