(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate

C18H26ClNO3 — CID 2358501

IUPAC(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCCC1
InChIInChI=1S/C18H26ClNO3/c19-18-9-13-6-14(10-18)8-17(7-13,12-18)16(22)23-11-15(21)20-4-2-1-3-5-20/h13-14H,1-12H2/t13-,14+,17?,18?
InChIKeyGRQLWIJWRFGLKO-MWABVPJASA-N
MW339.86 g/mol
LogP3.12
Rot. Bonds3

About (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate

(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2358501) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2358501
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCCC1
InChIInChI=1S/C18H26ClNO3/c19-18-9-13-6-14(10-18)8-17(7-13,12-18)16(22)23-11-15(21)20-4-2-1-3-5-20/h13-14H,1-12H2/t13-,14+,17?,18?
InChIKeyGRQLWIJWRFGLKO-MWABVPJASA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2358501) is (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is GRQLWIJWRFGLKO-MWABVPJASA-N. The full InChI is InChI=1S/C18H26ClNO3/c19-18-9-13-6-14(10-18)8-17(7-13,12-18)16(22)23-11-15(21)20-4-2-1-3-5-20/h13-14H,1-12H2/t13-,14+,17?,18?.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 339.86 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2358501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).