1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid

C16H25NO7 — CID 121475544

IUPAC1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCOC1CC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)OC1C
InChIInChI=1S/C16H25NO7/c1-9-8-12(23-3)10(2)24-16(9,22)13(18)14(19)17-7-5-4-6-11(17)15(20)21/h9-12,22H,4-8H2,1-3H3,(H,20,21)
InChIKeyCLPMVDNBUQONHK-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.17
Rot. Bonds4

About 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid

1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 121475544) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
PubChem CID121475544
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCOC1CC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)OC1C
InChIInChI=1S/C16H25NO7/c1-9-8-12(23-3)10(2)24-16(9,22)13(18)14(19)17-7-5-4-6-11(17)15(20)21/h9-12,22H,4-8H2,1-3H3,(H,20,21)
InChIKeyCLPMVDNBUQONHK-UHFFFAOYSA-N
XLogP0.17
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 154954404
1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 121479909
1-(6-fluoro-2-hydroxy-3-methyloxan-2-yl)-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
CID 155441951
(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 143923424
(2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate
CID 142984955
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
ethyl 1-[2-[(2R,3R)-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143725740
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
CID 155264333
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
[4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid (CID 121475544) is 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid is COC1CC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)OC1C.
What is the InChIKey of 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The InChIKey is CLPMVDNBUQONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-9-8-12(23-3)10(2)24-16(9,22)13(18)14(19)17-7-5-4-6-11(17)15(20)21/h9-12,22H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 121475544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).