1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine

C10H18ClNO — CID 77051532

IUPAC1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(CC=CCCl)C1
InChIInChI=1S/C10H18ClNO/c1-13-9-10-4-7-12(8-10)6-3-2-5-11/h2-3,10H,4-9H2,1H3
InChIKeyLSAJZTPDUCMPGU-UHFFFAOYSA-N
MW203.71 g/mol
LogP1.75
Rot. Bonds5

About 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine

1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine (PubChem CID 77051532) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine
PubChem CID77051532
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(CC=CCCl)C1
InChIInChI=1S/C10H18ClNO/c1-13-9-10-4-7-12(8-10)6-3-2-5-11/h2-3,10H,4-9H2,1H3
InChIKeyLSAJZTPDUCMPGU-UHFFFAOYSA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methoxymethyl)pyrrolidin-1-yl]acetaldehyde
CID 64598603
1-(2-iodoethyl)-3-(methoxymethyl)pyrrolidine
CID 131222845
(3S)-3-(methoxymethyl)-1-(2-methylpropyl)pyrrolidine
CID 89358409
4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid
CID 76997434
1-hydroxy-3-(methoxymethyl)pyrrolidine
CID 174152507
1-methanidyl-3-(methoxymethyl)pyrrolidine
CID 59130849
3-(methoxymethyl)-1-(oxiran-2-ylmethyl)pyrrolidine
CID 64569723
2-[3-(methoxymethyl)pyrrolidin-1-yl]acetic acid
CID 64599596
3-(methoxymethyl)-1-(pyrrolidin-2-ylmethyl)pyrrolidine
CID 64598334
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-amine
CID 64582780
3-[3-(methoxymethyl)pyrrolidin-1-yl]propane-1,2-diol
CID 115773044
7-[3-(methoxymethyl)pyrrolidin-1-yl]heptan-1-amine
CID 64599167

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine (CID 77051532) is 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine is COCC1CCN(CC=CCCl)C1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine?
The InChIKey is LSAJZTPDUCMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-13-9-10-4-7-12(8-10)6-3-2-5-11/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine?
1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine has a molecular weight of 203.71 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 77051532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).