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

C14H26BrNO2 — CID 10358619

IUPACtert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCBr)CC1
InChIInChI=1S/C14H26BrNO2/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15/h12H,4-11H2,1-3H3
InChIKeyVRSNDRCACPSZIP-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.20
Rot. Bonds4

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

tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate (PubChem CID 10358619) has the molecular formula C14H26BrNO2 and a molecular weight of 320.27 g/mol. Its IUPAC name is tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate
PubChem CID10358619
Molecular FormulaC14H26BrNO2
Molecular Weight320.27 g/mol
Exact Mass319.11
IUPAC Nametert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCBr)CC1
InChIInChI=1S/C14H26BrNO2/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15/h12H,4-11H2,1-3H3
InChIKeyVRSNDRCACPSZIP-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate (CID 10358619) is tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCBr)CC1.
What is the InChIKey of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate?
The InChIKey is VRSNDRCACPSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO2/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate has a molecular weight of 320.27 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate is sourced from PubChem (CID 10358619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).