3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid

C9H15NO5 — CID 106670964

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C9H15NO5/c1-9(2,8(14)15)7(13)10-3-5(11)6(12)4-10/h5-6,11-12H,3-4H2,1-2H3,(H,14,15)
InChIKeyWDMCXXOJPOXLHP-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.34
Rot. Bonds2

About 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid

3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 106670964) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID106670964
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C9H15NO5/c1-9(2,8(14)15)7(13)10-3-5(11)6(12)4-10/h5-6,11-12H,3-4H2,1-2H3,(H,14,15)
InChIKeyWDMCXXOJPOXLHP-UHFFFAOYSA-N
XLogP-1.34
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821317
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82812943
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
CID 82820893
3-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 155956827
3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
CID 107220750
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82820987
3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82820748
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 106670964) is 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CC(O)C(O)C1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is WDMCXXOJPOXLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2,8(14)15)7(13)10-3-5(11)6(12)4-10/h5-6,11-12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 106670964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).