3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol

C11H20ClNO — CID 77051413

IUPAC3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1CC=CCCl
InChIInChI=1S/C11H20ClNO/c12-7-1-2-8-13-9-3-5-11(13)6-4-10-14/h1-2,11,14H,3-10H2
InChIKeyHNASTAZGHWFQBU-UHFFFAOYSA-N
MW217.74 g/mol
LogP2.02
Rot. Bonds6

About 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol

3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol (PubChem CID 77051413) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol
PubChem CID77051413
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1CC=CCCl
InChIInChI=1S/C11H20ClNO/c12-7-1-2-8-13-9-3-5-11(13)6-4-10-14/h1-2,11,14H,3-10H2
InChIKeyHNASTAZGHWFQBU-UHFFFAOYSA-N
XLogP2.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol (CID 77051413) is 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol is OCCCC1CCCN1CC=CCCl.
What is the InChIKey of 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol?
The InChIKey is HNASTAZGHWFQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO/c12-7-1-2-8-13-9-3-5-11(13)6-4-10-14/h1-2,11,14H,3-10H2.
What are the key properties of 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol?
3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol has a molecular weight of 217.74 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 77051413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).