(2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate

C18H26BrNO3 — CID 4091840

IUPAC(2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)N1CCCCC1
InChIInChI=1S/C18H26BrNO3/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
InChIKeyHZRVXQJINLVRSQ-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.28
Rot. Bonds3

About (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate

(2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate (PubChem CID 4091840) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate
PubChem CID4091840
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)N1CCCCC1
InChIInChI=1S/C18H26BrNO3/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
InChIKeyHZRVXQJINLVRSQ-UHFFFAOYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.28
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) 3-bromoadamantane-1-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate (CID 4091840) is (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate?
The InChIKey is HZRVXQJINLVRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/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.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) 3-bromoadamantane-1-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 3.28, 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) 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4091840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).