4-(4-bromobutoxy)piperidine-1-carboxylic acid

C10H18BrNO3 — CID 22279485

IUPAC4-(4-bromobutoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCCCCBr)CC1
InChIInChI=1S/C10H18BrNO3/c11-5-1-2-8-15-9-3-6-12(7-4-9)10(13)14/h9H,1-8H2,(H,13,14)
InChIKeyAPOKNOINVZXOSF-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.32
Rot. Bonds5

About 4-(4-bromobutoxy)piperidine-1-carboxylic acid

4-(4-bromobutoxy)piperidine-1-carboxylic acid (PubChem CID 22279485) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 4-(4-bromobutoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromobutoxy)piperidine-1-carboxylic acid
PubChem CID22279485
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Name4-(4-bromobutoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCCCCBr)CC1
InChIInChI=1S/C10H18BrNO3/c11-5-1-2-8-15-9-3-6-12(7-4-9)10(13)14/h9H,1-8H2,(H,13,14)
InChIKeyAPOKNOINVZXOSF-UHFFFAOYSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.32
H-Bond Donors ≤ 51
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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Related Compounds

4-butoxypiperidine-1-carboxylic acid
CID 69380286
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
4-(3-oxopropoxy)piperidine-1-carboxylic acid
CID 176652743
3-(5-oxopentoxy)pyrrolidine-1-carboxylic acid
CID 146417314
3-hept-6-enoxypyrrolidine-1-carboxylic acid
CID 175825643
[4-(2-bromoethoxy)piperidin-1-yl]-cyclobutylmethanone
CID 82701553
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
4-[2-(benzhydrylideneamino)oxyethoxy]piperidine-1-carboxylic acid
CID 87579837
1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone
CID 114459118
1-(4-butoxypiperidin-1-yl)propan-1-one
CID 156794583
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 82701843

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-bromobutoxy)piperidine-1-carboxylic acid (CID 22279485) is 4-(4-bromobutoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromobutoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromobutoxy)piperidine-1-carboxylic acid is O=C(O)N1CCC(OCCCCBr)CC1.
What is the InChIKey of 4-(4-bromobutoxy)piperidine-1-carboxylic acid?
The InChIKey is APOKNOINVZXOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c11-5-1-2-8-15-9-3-6-12(7-4-9)10(13)14/h9H,1-8H2,(H,13,14).
What are the key properties of 4-(4-bromobutoxy)piperidine-1-carboxylic acid?
4-(4-bromobutoxy)piperidine-1-carboxylic acid has a molecular weight of 280.16 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22279485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).