2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid

C12H21NO3 — CID 87723160

IUPAC2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CC=O)CCN1C(=O)O
InChIInChI=1S/C12H21NO3/c1-12(2,3)10-8-9(5-7-14)4-6-13(10)11(15)16/h7,9-10H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyCILJEPGIHRWRHY-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.38
Rot. Bonds2

About 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid (PubChem CID 87723160) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid
PubChem CID87723160
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CC=O)CCN1C(=O)O
InChIInChI=1S/C12H21NO3/c1-12(2,3)10-8-9(5-7-14)4-6-13(10)11(15)16/h7,9-10H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyCILJEPGIHRWRHY-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid (CID 87723160) is 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid is CC(C)(C)C1CC(CC=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid?
The InChIKey is CILJEPGIHRWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)10-8-9(5-7-14)4-6-13(10)11(15)16/h7,9-10H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-oxoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87723160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).