3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C18H28FN5O3 — CID 72841309

IUPAC3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCN(C)c1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)ncc1F
InChIInChI=1S/C18H28FN5O3/c1-22(2)17-14(19)11-20-18(21-17)24-6-5-15(23-7-9-27-10-8-23)13(12-24)3-4-16(25)26/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyKZEYLRNMPLFIPI-HIFRSBDPSA-N
MW381.45 g/mol
LogP1.07
Rot. Bonds6

About 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72841309) has the molecular formula C18H28FN5O3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72841309
Molecular FormulaC18H28FN5O3
Molecular Weight381.45 g/mol
Exact Mass381.22
IUPAC Name3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCN(C)c1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)ncc1F
InChIInChI=1S/C18H28FN5O3/c1-22(2)17-14(19)11-20-18(21-17)24-6-5-15(23-7-9-27-10-8-23)13(12-24)3-4-16(25)26/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyKZEYLRNMPLFIPI-HIFRSBDPSA-N
XLogP1.07
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72912945
Ethyl 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-4-carboxylate
CID 50953683
3-[(3R*,4S*)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72918609
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
3-[1-[5-Fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 168452670
(4aS*,8aR*)-6-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56885920
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
(3S*,4S*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid
CID 72891352
3-[(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72905804
3-[(3R*,4S*)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72907730
3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72935176
6-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 76423766

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72841309) is 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is CN(C)c1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)ncc1F.
What is the InChIKey of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is KZEYLRNMPLFIPI-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H28FN5O3/c1-22(2)17-14(19)11-20-18(21-17)24-6-5-15(23-7-9-27-10-8-23)13(12-24)3-4-16(25)26/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72841309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).