4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C13H22N2O5 — CID 124977540

IUPAC4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1
InChIInChI=1S/C13H22N2O5/c16-11(1-2-12(17)18)15-4-3-13(19,10-15)9-14-5-7-20-8-6-14/h19H,1-10H2,(H,17,18)/t13-/m0/s1
InChIKeyLMZBVMSSAOVNEU-ZDUSSCGKSA-N
MW286.33 g/mol
LogP-0.85
Rot. Bonds5

About 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 124977540) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID124977540
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1
InChIInChI=1S/C13H22N2O5/c16-11(1-2-12(17)18)15-4-3-13(19,10-15)9-14-5-7-20-8-6-14/h19H,1-10H2,(H,17,18)/t13-/m0/s1
InChIKeyLMZBVMSSAOVNEU-ZDUSSCGKSA-N
XLogP-0.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125007806
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
CID 124971416
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125011164
1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 125017033
1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 155983602
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 110098062
3-[2-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 132649347
2-(2-fluorophenyl)-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125021964
3-[2-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 125012464
[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 124990656
1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 125013810

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 124977540) is 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1.
What is the InChIKey of 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is LMZBVMSSAOVNEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-11(1-2-12(17)18)15-4-3-13(19,10-15)9-14-5-7-20-8-6-14/h19H,1-10H2,(H,17,18)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 124977540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).