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

C13H22N2O7 — CID 154911184

IUPACformic acid;4-[(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.O=CO
InChIInChI=1S/C12H20N2O5.CH2O2/c15-10-8-14(11(16)1-2-12(17)18)7-9(10)13-3-5-19-6-4-13;2-1-3/h9-10,15H,1-8H2,(H,17,18);1H,(H,2,3)/t9-,10-;/m0./s1
InChIKeyBMCGPWYEMBKCIQ-IYPAPVHQSA-N
MW318.33 g/mol
LogP-1.54
Rot. Bonds4

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

formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 154911184) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Nameformic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID154911184
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Nameformic acid;4-[(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.O=CO
InChIInChI=1S/C12H20N2O5.CH2O2/c15-10-8-14(11(16)1-2-12(17)18)7-9(10)13-3-5-19-6-4-13;2-1-3/h9-10,15H,1-8H2,(H,17,18);1H,(H,2,3)/t9-,10-;/m0./s1
InChIKeyBMCGPWYEMBKCIQ-IYPAPVHQSA-N
XLogP-1.54
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 122569456
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-[(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]-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-[(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 formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid (CID 154911184) is formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for formic acid;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.O=CO.
What is the InChIKey of formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is BMCGPWYEMBKCIQ-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H20N2O5.CH2O2/c15-10-8-14(11(16)1-2-12(17)18)7-9(10)13-3-5-19-6-4-13;2-1-3/h9-10,15H,1-8H2,(H,17,18);1H,(H,2,3)/t9-,10-;/m0./s1.
What are the key properties of formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid?
formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 318.33 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 154911184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).