1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one

C10H18ClNO2 — CID 104511295

IUPAC1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC(O)CCl)C1
InChIInChI=1S/C10H18ClNO2/c1-7(2)8-3-10(14)12(5-8)6-9(13)4-11/h7-9,13H,3-6H2,1-2H3
InChIKeyPUGOJBUFUITWLF-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.09
Rot. Bonds4

About 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one

1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104511295) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID104511295
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC(O)CCl)C1
InChIInChI=1S/C10H18ClNO2/c1-7(2)8-3-10(14)12(5-8)6-9(13)4-11/h7-9,13H,3-6H2,1-2H3
InChIKeyPUGOJBUFUITWLF-UHFFFAOYSA-N
XLogP1.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
1-[2-(ethylamino)propyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511458
1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511290
1-(3-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
CID 115773389
2-acetamido-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511158
1-(2-amino-3-methoxy-3-methylbutyl)-4-propan-2-ylpyrrolidin-2-one
CID 114228631
1-[2-(bromomethyl)pentyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511279
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
1-(oxiran-2-ylmethyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511611
1-[2-(ethylamino)-3-methylpentyl]-4-propan-2-ylpyrrolidin-2-one
CID 113421062
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one (CID 104511295) is 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(CC(O)CCl)C1.
What is the InChIKey of 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is PUGOJBUFUITWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-7(2)8-3-10(14)12(5-8)6-9(13)4-11/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one?
1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 219.71 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104511295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).