3-methoxypyrrolidine-1-carbonyl chloride

C6H10ClNO2 — CID 103541618

IUPAC3-methoxypyrrolidine-1-carbonyl chloride
SMILESCOC1CCN(C(=O)Cl)C1
InChIInChI=1S/C6H10ClNO2/c1-10-5-2-3-8(4-5)6(7)9/h5H,2-4H2,1H3
InChIKeyOOCJQEKBFZXKFT-UHFFFAOYSA-N
MW163.60 g/mol
LogP1.07
Rot. Bonds1

About 3-methoxypyrrolidine-1-carbonyl chloride

3-methoxypyrrolidine-1-carbonyl chloride (PubChem CID 103541618) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is 3-methoxypyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3-methoxypyrrolidine-1-carbonyl chloride
PubChem CID103541618
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Name3-methoxypyrrolidine-1-carbonyl chloride
SMILESCOC1CCN(C(=O)Cl)C1
InChIInChI=1S/C6H10ClNO2/c1-10-5-2-3-8(4-5)6(7)9/h5H,2-4H2,1H3
InChIKeyOOCJQEKBFZXKFT-UHFFFAOYSA-N
XLogP1.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypyrrolidine-1-carbonyl chloride?
The IUPAC name of 3-methoxypyrrolidine-1-carbonyl chloride (CID 103541618) is 3-methoxypyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3-methoxypyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3-methoxypyrrolidine-1-carbonyl chloride is COC1CCN(C(=O)Cl)C1.
What is the InChIKey of 3-methoxypyrrolidine-1-carbonyl chloride?
The InChIKey is OOCJQEKBFZXKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c1-10-5-2-3-8(4-5)6(7)9/h5H,2-4H2,1H3.
What are the key properties of 3-methoxypyrrolidine-1-carbonyl chloride?
3-methoxypyrrolidine-1-carbonyl chloride has a molecular weight of 163.60 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 103541618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).