4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one

C13H14ClNO2 — CID 168686794

IUPAC4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H14ClNO2/c14-9-6-12(17)15(7-9)13-10-4-2-1-3-8(10)5-11(13)16/h1-4,9,11,13,16H,5-7H2/t9?,11-,13+/m0/s1
InChIKeyLIOKYOLESFBFIM-DALSCRRLSA-N
MW251.71 g/mol
LogP1.48
Rot. Bonds1

About 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one

4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one (PubChem CID 168686794) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one
PubChem CID168686794
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H14ClNO2/c14-9-6-12(17)15(7-9)13-10-4-2-1-3-8(10)5-11(13)16/h1-4,9,11,13,16H,5-7H2/t9?,11-,13+/m0/s1
InChIKeyLIOKYOLESFBFIM-DALSCRRLSA-N
XLogP1.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.48
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

S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665805
4-chloro-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168687046
(1S,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 14126785
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
1-(2,3-dihydro-1H-inden-2-yl)-4-hydroxypyrrolidin-2-one
CID 107849710
1-amino-1,2,5,9b-tetrahydropyrrolo[2,1-a]isoindol-3-one
CID 83817792
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
CID 135931174
(2aS,7bS)-1-(hydroxymethyl)-3,7b-dihydro-2aH-indeno[1,2-b]azet-2-one
CID 11159789
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
N-[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl]acetamide
CID 139750983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one (CID 168686794) is 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one is O=C1CC(Cl)CN1[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one?
The InChIKey is LIOKYOLESFBFIM-DALSCRRLSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-9-6-12(17)15(7-9)13-10-4-2-1-3-8(10)5-11(13)16/h1-4,9,11,13,16H,5-7H2/t9?,11-,13+/m0/s1.
What are the key properties of 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one?
4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one has a molecular weight of 251.71 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 168686794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).