1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid

C18H28N2O3 — CID 4013201

IUPAC1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O3/c21-16(11-20-3-1-15(2-4-20)17(22)23)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-15H,1-11H2,(H,19,21)(H,22,23)
InChIKeyNHAJQVZVEVEVAP-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.87
Rot. Bonds4

About 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 4013201) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID4013201
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O3/c21-16(11-20-3-1-15(2-4-20)17(22)23)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-15H,1-11H2,(H,19,21)(H,22,23)
InChIKeyNHAJQVZVEVEVAP-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid (CID 4013201) is 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid is O=C(CN1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is NHAJQVZVEVEVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c21-16(11-20-3-1-15(2-4-20)17(22)23)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-15H,1-11H2,(H,19,21)(H,22,23).
What are the key properties of 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid?
1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4013201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).