2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile

C14H15ClN2O2 — CID 59557001

IUPAC2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C14H15ClN2O2/c1-3-10-12(18)6-13(19)17(10)11-5-4-9(7-16)14(15)8(11)2/h4-5,10,12,18H,3,6H2,1-2H3/t10-,12+/m0/s1
InChIKeyLJFARBUAFWPUTN-CMPLNLGQSA-N
MW278.74 g/mol
LogP2.40
Rot. Bonds2

About 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 59557001) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID59557001
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C14H15ClN2O2/c1-3-10-12(18)6-13(19)17(10)11-5-4-9(7-16)14(15)8(11)2/h4-5,10,12,18H,3,6H2,1-2H3/t10-,12+/m0/s1
InChIKeyLJFARBUAFWPUTN-CMPLNLGQSA-N
XLogP2.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-3-methyl-4-((7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo(1,2-c)imidazol-2(3H)-yl)benzonitrile
CID 9882972
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
4-[(1S,7R,7aR)-7-Hydroxy-1-methyl-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16731514
Imidazolin-2-one, 10b
CID 16731998
4-[(1S,7S,7aR)-7-Hydroxy-1-methyl-3-oxo-hexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16733766
2-chloro-4-[(7R)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
CID 9995287
4-[(3aS,4R)-4-Hydroxy-1,1,3-trioxohexahydrothia-2,6a-diazapentalen-2-yl]-2-chloro-3-methylbenzonitrile
CID 11382272
2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59273018
2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556915
2-chloro-4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59557018
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-a]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
CID 90709593
4-[(3aS,4S)-4-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 11624290

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (CID 59557001) is 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C.
What is the InChIKey of 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is LJFARBUAFWPUTN-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-10-12(18)6-13(19)17(10)11-5-4-9(7-16)14(15)8(11)2/h4-5,10,12,18H,3,6H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 278.74 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 59557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).