2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate

C12H20ClNO3 — CID 58438453

IUPAC2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C=O)(CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-10(2)7-17-11(16)14-5-3-12(8-13,9-15)4-6-14/h9-10H,3-8H2,1-2H3
InChIKeyRRKXHPDFPHYYIJ-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.30
Rot. Bonds4

About 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate

2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate (PubChem CID 58438453) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
PubChem CID58438453
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C=O)(CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-10(2)7-17-11(16)14-5-3-12(8-13,9-15)4-6-14/h9-10H,3-8H2,1-2H3
InChIKeyRRKXHPDFPHYYIJ-UHFFFAOYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.30
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 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate (CID 58438453) is 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(C=O)(CCl)CC1.
What is the InChIKey of 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
The InChIKey is RRKXHPDFPHYYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-10(2)7-17-11(16)14-5-3-12(8-13,9-15)4-6-14/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate?
2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 58438453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).