1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone

C12H20ClNO2 — CID 103166618

IUPAC1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)N2CCC(Cl)C2)C1
InChIInChI=1S/C12H20ClNO2/c1-2-16-11-5-9(6-11)7-12(15)14-4-3-10(13)8-14/h9-11H,2-8H2,1H3
InChIKeyGYDQYZLSCOIFHA-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.03
Rot. Bonds4

About 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone

1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone (PubChem CID 103166618) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone
PubChem CID103166618
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)N2CCC(Cl)C2)C1
InChIInChI=1S/C12H20ClNO2/c1-2-16-11-5-9(6-11)7-12(15)14-4-3-10(13)8-14/h9-11H,2-8H2,1H3
InChIKeyGYDQYZLSCOIFHA-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone?
The IUPAC name of 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone (CID 103166618) is 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone.
What is the SMILES notation for 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone?
The canonical SMILES for 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone is CCOC1CC(CC(=O)N2CCC(Cl)C2)C1.
What is the InChIKey of 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone?
The InChIKey is GYDQYZLSCOIFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-2-16-11-5-9(6-11)7-12(15)14-4-3-10(13)8-14/h9-11H,2-8H2,1H3.
What are the key properties of 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone?
1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone has a molecular weight of 245.75 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropyrrolidin-1-yl)-2-(3-ethoxycyclobutyl)ethanone is sourced from PubChem (CID 103166618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).