(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one

C18H21Cl2NO3 — CID 124561026

IUPAC(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one
SMILESCOc1cc(Cl)c(C[C@@H]2CCN(C3CCC(=O)CC3)C2=O)c(Cl)c1
InChIInChI=1S/C18H21Cl2NO3/c1-24-14-9-16(19)15(17(20)10-14)8-11-6-7-21(18(11)23)12-2-4-13(22)5-3-12/h9-12H,2-8H2,1H3/t11-/m0/s1
InChIKeyHFPDDWWTEMCKOM-NSHDSACASA-N
MW370.28 g/mol
LogP3.90
Rot. Bonds4

About (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one

(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one (PubChem CID 124561026) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one
PubChem CID124561026
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one
SMILESCOc1cc(Cl)c(C[C@@H]2CCN(C3CCC(=O)CC3)C2=O)c(Cl)c1
InChIInChI=1S/C18H21Cl2NO3/c1-24-14-9-16(19)15(17(20)10-14)8-11-6-7-21(18(11)23)12-2-4-13(22)5-3-12/h9-12H,2-8H2,1H3/t11-/m0/s1
InChIKeyHFPDDWWTEMCKOM-NSHDSACASA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one (CID 124561026) is (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one is COc1cc(Cl)c(C[C@@H]2CCN(C3CCC(=O)CC3)C2=O)c(Cl)c1.
What is the InChIKey of (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one?
The InChIKey is HFPDDWWTEMCKOM-NSHDSACASA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-24-14-9-16(19)15(17(20)10-14)8-11-6-7-21(18(11)23)12-2-4-13(22)5-3-12/h9-12H,2-8H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one?
(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one has a molecular weight of 370.28 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 124561026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).