3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid

C14H17NO6 — CID 151489335

IUPAC3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid
SMILESCOC(=O)C12CC(C(=O)C3CN(C(=O)O)CCC3=O)(C1)C2
InChIInChI=1S/C14H17NO6/c1-21-11(18)14-5-13(6-14,7-14)10(17)8-4-15(12(19)20)3-2-9(8)16/h8H,2-7H2,1H3,(H,19,20)
InChIKeyPODCIFBPXSYYCM-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.47
Rot. Bonds3

About 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid

3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid (PubChem CID 151489335) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid
PubChem CID151489335
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid
SMILESCOC(=O)C12CC(C(=O)C3CN(C(=O)O)CCC3=O)(C1)C2
InChIInChI=1S/C14H17NO6/c1-21-11(18)14-5-13(6-14,7-14)10(17)8-4-15(12(19)20)3-2-9(8)16/h8H,2-7H2,1H3,(H,19,20)
InChIKeyPODCIFBPXSYYCM-UHFFFAOYSA-N
XLogP0.47
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid (CID 151489335) is 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid is COC(=O)C12CC(C(=O)C3CN(C(=O)O)CCC3=O)(C1)C2.
What is the InChIKey of 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid?
The InChIKey is PODCIFBPXSYYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-21-11(18)14-5-13(6-14,7-14)10(17)8-4-15(12(19)20)3-2-9(8)16/h8H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid?
3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxycarbonylbicyclo[1.1.1]pentane-1-carbonyl)-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 151489335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).