ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate

C12H20BrNO3 — CID 19980412

IUPACethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate
SMILESC=C(CBr)CC1(O)CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H20BrNO3/c1-3-17-11(15)14-6-4-12(16,5-7-14)8-10(2)9-13/h16H,2-9H2,1H3
InChIKeyIHZZKJYVEYIJNR-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate

ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 19980412) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID19980412
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Nameethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate
SMILESC=C(CBr)CC1(O)CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H20BrNO3/c1-3-17-11(15)14-6-4-12(16,5-7-14)8-10(2)9-13/h16H,2-9H2,1H3
InChIKeyIHZZKJYVEYIJNR-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate (CID 19980412) is ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate is C=C(CBr)CC1(O)CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is IHZZKJYVEYIJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-3-17-11(15)14-6-4-12(16,5-7-14)8-10(2)9-13/h16H,2-9H2,1H3.
What are the key properties of ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate?
ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 306.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(bromomethyl)prop-2-enyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 19980412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).