3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine

C12H22ClNO — CID 130769945

IUPAC3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine
SMILESCC1CN(CC2CCC(C)(C)O2)CC1Cl
InChIInChI=1S/C12H22ClNO/c1-9-6-14(8-11(9)13)7-10-4-5-12(2,3)15-10/h9-11H,4-8H2,1-3H3
InChIKeyZBEXFDJVLWECPA-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.50
Rot. Bonds2

About 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine

3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine (PubChem CID 130769945) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine.

Molecular Properties

Compound Name3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine
PubChem CID130769945
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine
SMILESCC1CN(CC2CCC(C)(C)O2)CC1Cl
InChIInChI=1S/C12H22ClNO/c1-9-6-14(8-11(9)13)7-10-4-5-12(2,3)15-10/h9-11H,4-8H2,1-3H3
InChIKeyZBEXFDJVLWECPA-UHFFFAOYSA-N
XLogP2.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(5,5-dimethyloxolan-2-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116522898
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylpiperazine
CID 116522884
4-[(5,5-dimethyloxolan-2-yl)methyl]morpholine
CID 130167785
[4-[(5,5-dimethyloxolan-2-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114780051
(3aS,6aS)-5-[(5,5-dimethyloxolan-2-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 104889620
4-(1-chloroethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]piperidine
CID 106838012
[1-[(5,5-dimethyloxolan-2-yl)methyl]piperidin-4-yl]methanamine
CID 116520993
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 104889632
1-[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 116523453
4-(2-chloroethoxy)-1-[(5,5-dimethyloxolan-2-yl)methyl]piperidine
CID 116524057
1-[(5,5-dimethyloxolan-2-yl)methyl]piperidine-3-carbaldehyde
CID 116523854
1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-dimethylpiperazine
CID 116524419

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine?
The IUPAC name of 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine (CID 130769945) is 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine.
What is the SMILES notation for 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine?
The canonical SMILES for 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine is CC1CN(CC2CCC(C)(C)O2)CC1Cl.
What is the InChIKey of 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine?
The InChIKey is ZBEXFDJVLWECPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-9-6-14(8-11(9)13)7-10-4-5-12(2,3)15-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine?
3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine has a molecular weight of 231.77 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylpyrrolidine is sourced from PubChem (CID 130769945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).