1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid

C14H21NO6 — CID 121479909

IUPAC1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C)C(O)(C(=O)C(=O)N2CCCC2C(=O)O)O1
InChIInChI=1S/C14H21NO6/c1-8-5-6-9(2)21-14(8,20)11(16)12(17)15-7-3-4-10(15)13(18)19/h8-10,20H,3-7H2,1-2H3,(H,18,19)
InChIKeyULYBVRCCLBENAT-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.15
Rot. Bonds3

About 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid

1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 121479909) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
PubChem CID121479909
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C)C(O)(C(=O)C(=O)N2CCCC2C(=O)O)O1
InChIInChI=1S/C14H21NO6/c1-8-5-6-9(2)21-14(8,20)11(16)12(17)15-7-3-4-10(15)13(18)19/h8-10,20H,3-7H2,1-2H3,(H,18,19)
InChIKeyULYBVRCCLBENAT-UHFFFAOYSA-N
XLogP0.15
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121475544
(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 154954404
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 22064796
(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 110835674
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 146233455
1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 135291221
(2R)-1-(2,3-dimethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922537
ethyl 1-[2-[(2R,3R)-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143725740
[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119
[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 167061883

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid (CID 121479909) is 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid is CC1CCC(C)C(O)(C(=O)C(=O)N2CCCC2C(=O)O)O1.
What is the InChIKey of 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ULYBVRCCLBENAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-8-5-6-9(2)21-14(8,20)11(16)12(17)15-7-3-4-10(15)13(18)19/h8-10,20H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121479909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).