tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate

C14H24BrNO2 — CID 162404633

IUPACtert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(CBr)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24BrNO2/c1-5-6-14(11-15)7-9-16(10-8-14)12(17)18-13(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyAUQDGSBFYTWOIX-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 162404633) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID162404633
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Nametert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(CBr)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24BrNO2/c1-5-6-14(11-15)7-9-16(10-8-14)12(17)18-13(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyAUQDGSBFYTWOIX-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate (CID 162404633) is tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate is C=CCC1(CBr)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is AUQDGSBFYTWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-5-6-14(11-15)7-9-16(10-8-14)12(17)18-13(2,3)4/h5H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 318.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 162404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).