[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate

C22H26ClNO4 — CID 10597323

IUPAC[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C1CCC(=O)N1C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26ClNO4/c1-21(2)14-10-11-22(21,3)17(12-14)28-20(27)16-8-9-18(25)24(16)19(26)13-4-6-15(23)7-5-13/h4-7,14,16-17H,8-12H2,1-3H3/t14-,16?,17-,22+/m1/s1
InChIKeyLKXXEPQEVDYMEG-HDLCVIRGSA-N
MW403.91 g/mol
LogP4.23
Rot. Bonds3

About [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 10597323) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID10597323
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C1CCC(=O)N1C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26ClNO4/c1-21(2)14-10-11-22(21,3)17(12-14)28-20(27)16-8-9-18(25)24(16)19(26)13-4-6-15(23)7-5-13/h4-7,14,16-17H,8-12H2,1-3H3/t14-,16?,17-,22+/m1/s1
InChIKeyLKXXEPQEVDYMEG-HDLCVIRGSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 5014509
1,7,7-trimethylbicyclo[2.2.1]hept-2-yl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 19132467
ethyl (2R,3S)-1-(4-chlorobenzoyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 141755453
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1240896
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 9976367
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)hexanoate
CID 9978137
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)pentanoate
CID 10000035
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate
CID 10022856
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 10066790
methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate
CID 10088836
methyl (2S,4R)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate
CID 10315430
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 10474256

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate (CID 10597323) is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C1CCC(=O)N1C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LKXXEPQEVDYMEG-HDLCVIRGSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-21(2)14-10-11-22(21,3)17(12-14)28-20(27)16-8-9-18(25)24(16)19(26)13-4-6-15(23)7-5-13/h4-7,14,16-17H,8-12H2,1-3H3/t14-,16?,17-,22+/m1/s1.
What are the key properties of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).