tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate

C20H29BrFNO3 — CID 21196086

IUPACtert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCOCc1cc(Br)ccc1F
InChIInChI=1S/C20H29BrFNO3/c1-20(2,3)26-19(24)23-11-5-4-7-17(23)8-6-12-25-14-15-13-16(21)9-10-18(15)22/h9-10,13,17H,4-8,11-12,14H2,1-3H3
InChIKeyXNQQRTBXYZFCIP-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate

tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate (PubChem CID 21196086) has the molecular formula C20H29BrFNO3 and a molecular weight of 430.36 g/mol. Its IUPAC name is tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
PubChem CID21196086
Molecular FormulaC20H29BrFNO3
Molecular Weight430.36 g/mol
Exact Mass429.13
IUPAC Nametert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCOCc1cc(Br)ccc1F
InChIInChI=1S/C20H29BrFNO3/c1-20(2,3)26-19(24)23-11-5-4-7-17(23)8-6-12-25-14-15-13-16(21)9-10-18(15)22/h9-10,13,17H,4-8,11-12,14H2,1-3H3
InChIKeyXNQQRTBXYZFCIP-UHFFFAOYSA-N
XLogP5.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate (CID 21196086) is tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCCOCc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
The InChIKey is XNQQRTBXYZFCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFNO3/c1-20(2,3)26-19(24)23-11-5-4-7-17(23)8-6-12-25-14-15-13-16(21)9-10-18(15)22/h9-10,13,17H,4-8,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate has a molecular weight of 430.36 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21196086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).