tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate

C12H22BrNO2 — CID 18918886

IUPACtert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate
SMILESCC(Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22BrNO2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeySNYUWMIQSOWSPY-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate

tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate (PubChem CID 18918886) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate
PubChem CID18918886
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Nametert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate
SMILESCC(Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22BrNO2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeySNYUWMIQSOWSPY-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-bromopiperidine-1-carboxylate
CID 15541517
tert-Butyl 4-(4-bromobutyl)piperidine-1-carboxylate
CID 10358619
tert-Butyl 4-(bromomethyl)piperidine-1-carboxylate
CID 15512811
1-Boc-3-bromomethylpiperidine
CID 21188531
tert-Butyl 4-(Bromomethyl)-4-fluoropiperidine-1-carboxylate
CID 46242830
1-N-Boc-3-bromopiperidine
CID 51051593
tert-Butyl 4-(2-bromoethyl)piperidine-1-carboxylate
CID 10541625
1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine
CID 10683970
tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate
CID 18187487
tert-Butyl 4-(3-bromopropyl)piperidine-1-carboxylate
CID 18409081
tert-Butyl 3-(3-bromopropyl)piperidine-1-carboxylate
CID 18515798
tert-Butyl 3-(2-bromoethyl)piperidine-1-carboxylate
CID 21188829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate (CID 18918886) is tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate is CC(Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate?
The InChIKey is SNYUWMIQSOWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate?
tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate has a molecular weight of 292.22 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-bromoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 18918886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).