4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid

C12H20N2O5 — CID 122569456

IUPAC4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C12H20N2O5/c15-10-8-14(11(16)1-2-12(17)18)7-9(10)13-3-5-19-6-4-13/h9-10,15H,1-8H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyNPRRMUICKOHGOA-UWVGGRQHSA-N
MW272.30 g/mol
LogP-1.24
Rot. Bonds4

About 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid

4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 122569456) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID122569456
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C12H20N2O5/c15-10-8-14(11(16)1-2-12(17)18)7-9(10)13-3-5-19-6-4-13/h9-10,15H,1-8H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyNPRRMUICKOHGOA-UWVGGRQHSA-N
XLogP-1.24
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 154911184
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 175657546
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91784644
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 175659290
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 56866050
3-(2-fluorophenoxy)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108325
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 110108314
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 91770233
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 118794987
3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 56868754
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 91797332

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid (CID 122569456) is 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1.
What is the InChIKey of 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is NPRRMUICKOHGOA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N2O5/c15-10-8-14(11(16)1-2-12(17)18)7-9(10)13-3-5-19-6-4-13/h9-10,15H,1-8H2,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 272.30 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 122569456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).