4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C13H21NO5 — CID 65297455

IUPAC4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)C1CCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H21NO5/c1-13(2,12(17)18)8-10(15)14-6-4-9(5-7-14)11(16)19-3/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyNMOSACFXPXVXRP-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.90
Rot. Bonds4

About 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65297455) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65297455
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)C1CCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H21NO5/c1-13(2,12(17)18)8-10(15)14-6-4-9(5-7-14)11(16)19-3/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyNMOSACFXPXVXRP-UHFFFAOYSA-N
XLogP0.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
4-[4-(ethylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302523
4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 103531279
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 113417042
methyl 1-(5-hydroxypentanoyl)piperidine-4-carboxylate
CID 79199255
methyl 1-[2-(azetidin-3-yl)acetyl]piperidine-4-carboxylate
CID 64617361
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
ethyl 1-(3-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 64685754

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 65297455) is 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is COC(=O)C1CCN(C(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is NMOSACFXPXVXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,12(17)18)8-10(15)14-6-4-9(5-7-14)11(16)19-3/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 271.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65297455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).