4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid

C8H12ClNO3 — CID 87387809

IUPAC4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid
SMILESO=CC1(CCl)CCN(C(=O)O)CC1
InChIInChI=1S/C8H12ClNO3/c9-5-8(6-11)1-3-10(4-2-8)7(12)13/h6H,1-5H2,(H,12,13)
InChIKeyJXHNQWKCVHOMCT-UHFFFAOYSA-N
MW205.64 g/mol
LogP1.18
Rot. Bonds2

About 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid

4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid (PubChem CID 87387809) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid
PubChem CID87387809
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid
SMILESO=CC1(CCl)CCN(C(=O)O)CC1
InChIInChI=1S/C8H12ClNO3/c9-5-8(6-11)1-3-10(4-2-8)7(12)13/h6H,1-5H2,(H,12,13)
InChIKeyJXHNQWKCVHOMCT-UHFFFAOYSA-N
XLogP1.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid (CID 87387809) is 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid is O=CC1(CCl)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid?
The InChIKey is JXHNQWKCVHOMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c9-5-8(6-11)1-3-10(4-2-8)7(12)13/h6H,1-5H2,(H,12,13).
What are the key properties of 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid?
4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid has a molecular weight of 205.64 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87387809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).