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

C12H20ClNO3 — CID 53392200

IUPACtert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h9H,4-8H2,1-3H3
InChIKeyVPOBZXCLXJPHPH-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.44
Rot. Bonds2

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

tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate (PubChem CID 53392200) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
PubChem CID53392200
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nametert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h9H,4-8H2,1-3H3
InChIKeyVPOBZXCLXJPHPH-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate (CID 53392200) is tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=O)(CCl)CC1.
What is the InChIKey of tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The InChIKey is VPOBZXCLXJPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 53392200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).