3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid

C11H17NO5 — CID 114897501

IUPAC3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C1CCCCN1C(=O)C(C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-7(10(14)15)9(13)12-6-4-3-5-8(12)11(16)17-2/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyPLDXMXLQVKKTBA-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.26
Rot. Bonds3

About 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid

3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114897501) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114897501
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C1CCCCN1C(=O)C(C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-7(10(14)15)9(13)12-6-4-3-5-8(12)11(16)17-2/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyPLDXMXLQVKKTBA-UHFFFAOYSA-N
XLogP0.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
methyl 1-(2,2-difluoroacetyl)piperidine-2-carboxylate
CID 103514360
3-(2-carbamoylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897445
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl 1-(2,2-dicyclopropylacetyl)piperidine-2-carboxylate
CID 112745083
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
methyl 1-[2-methyl-3-(methylamino)propanoyl]piperidine-2-carboxylate
CID 79202285
2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 114897714
methyl 1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxylate
CID 79507346
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid (CID 114897501) is 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid is COC(=O)C1CCCCN1C(=O)C(C)C(=O)O.
What is the InChIKey of 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is PLDXMXLQVKKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(10(14)15)9(13)12-6-4-3-5-8(12)11(16)17-2/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid?
3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).