4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid

C9H15NO5 — CID 129496570

IUPAC4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCO[C@@H]1CN(C(=O)CCC(=O)O)C[C@@H]1O
InChIInChI=1S/C9H15NO5/c1-15-7-5-10(4-6(7)11)8(12)2-3-9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1
InChIKeyDWBFINZALHWFEY-NKWVEPMBSA-N
MW217.22 g/mol
LogP-0.93
Rot. Bonds4

About 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid

4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 129496570) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID129496570
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCO[C@@H]1CN(C(=O)CCC(=O)O)C[C@@H]1O
InChIInChI=1S/C9H15NO5/c1-15-7-5-10(4-6(7)11)8(12)2-3-9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1
InChIKeyDWBFINZALHWFEY-NKWVEPMBSA-N
XLogP-0.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-hydroxy-4-methoxypyrrolidin-1-yl)propan-1-one
CID 121203853
4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
CID 129495856
ethane;1-[(3R)-3-hydroxy-4-methoxypyrrolidin-1-yl]ethanone
CID 143657767
2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]acetic acid
CID 129499607
1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129
(2S)-2-amino-1-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]propan-1-one
CID 129321535
2-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]acetic acid
CID 103531253
4-[(3S)-3-methoxypiperidin-1-yl]-4-oxobutanoic acid
CID 129412716
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536501
4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 122569456
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid (CID 129496570) is 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid is CO[C@@H]1CN(C(=O)CCC(=O)O)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DWBFINZALHWFEY-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15NO5/c1-15-7-5-10(4-6(7)11)8(12)2-3-9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 129496570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).