benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate

C17H22ClNO3 — CID 171843934

IUPACbenzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate
SMILESO=C1CC(CCCCCl)(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C17H22ClNO3/c18-10-5-4-8-17(9-11-19-15(20)12-17)16(21)22-13-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,20)
InChIKeyBOWBDQKGNQBQTJ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.04
Rot. Bonds7

About benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate

benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate (PubChem CID 171843934) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate
PubChem CID171843934
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Namebenzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate
SMILESO=C1CC(CCCCCl)(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C17H22ClNO3/c18-10-5-4-8-17(9-11-19-15(20)12-17)16(21)22-13-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,20)
InChIKeyBOWBDQKGNQBQTJ-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate?
The IUPAC name of benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate (CID 171843934) is benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate.
What is the SMILES notation for benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate?
The canonical SMILES for benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate is O=C1CC(CCCCCl)(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate?
The InChIKey is BOWBDQKGNQBQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c18-10-5-4-8-17(9-11-19-15(20)12-17)16(21)22-13-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,20).
What are the key properties of benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate?
benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate is sourced from PubChem (CID 171843934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).