1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one

C18H21Cl2NO — CID 69068812

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Cc2ccc(Cl)cc2Cl)CCN1[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H21Cl2NO/c19-15-4-3-12(16(20)10-15)9-14-5-6-21(18(14)22)17-8-11-1-2-13(17)7-11/h3-4,10-11,13-14,17H,1-2,5-9H2/t11-,13-,14?,17-/m1/s1
InChIKeyDVQCDKXDKYXVAL-CDJAJGPJSA-N
MW338.28 g/mol
LogP4.57
Rot. Bonds3

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one (PubChem CID 69068812) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one
PubChem CID69068812
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Cc2ccc(Cl)cc2Cl)CCN1[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H21Cl2NO/c19-15-4-3-12(16(20)10-15)9-14-5-6-21(18(14)22)17-8-11-1-2-13(17)7-11/h3-4,10-11,13-14,17H,1-2,5-9H2/t11-,13-,14?,17-/m1/s1
InChIKeyDVQCDKXDKYXVAL-CDJAJGPJSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one
CID 59299363
3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one
CID 59299359
3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299346
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19295318
4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
CID 83196907
N-(2-bicyclo[2.2.1]heptanyl)-3-(2,4-dichlorophenyl)propanamide
CID 133225055
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dichlorophenyl)propanamide
CID 100605785
2-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399256
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-2-fluorophenyl)acetamide
CID 100581281
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 7108898
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
CID 86813261
2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium
CID 7311417

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one (CID 69068812) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one is O=C1C(Cc2ccc(Cl)cc2Cl)CCN1[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is DVQCDKXDKYXVAL-CDJAJGPJSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c19-15-4-3-12(16(20)10-15)9-14-5-6-21(18(14)22)17-8-11-1-2-13(17)7-11/h3-4,10-11,13-14,17H,1-2,5-9H2/t11-,13-,14?,17-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 338.28 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 69068812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).