butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate

C12H20ClNO3 — CID 88905733

IUPACbutyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C=O)(CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-2-3-8-17-11(16)14-6-4-12(9-13,10-15)5-7-14/h10H,2-9H2,1H3
InChIKeyMIGRTJPKLTTWPM-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.44
Rot. Bonds5

About butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate

butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate (PubChem CID 88905733) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
PubChem CID88905733
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Namebutyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C=O)(CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-2-3-8-17-11(16)14-6-4-12(9-13,10-15)5-7-14/h10H,2-9H2,1H3
InChIKeyMIGRTJPKLTTWPM-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate (CID 88905733) is butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C=O)(CCl)CC1.
What is the InChIKey of butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The InChIKey is MIGRTJPKLTTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-2-3-8-17-11(16)14-6-4-12(9-13,10-15)5-7-14/h10H,2-9H2,1H3.
What are the key properties of butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 88905733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).