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

C22H28ClNO3 — CID 102063476

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H28ClNO3/c1-21(2)15-10-11-22(21,3)18(12-15)27-20(26)17-8-9-19(25)24(17)13-14-4-6-16(23)7-5-14/h4-7,15,17-18H,8-13H2,1-3H3/t15-,17?,18+,22+/m0/s1
InChIKeyGZRQKGYCNPKZGI-AUTDXVDGSA-N
MW389.92 g/mol
LogP4.59
Rot. Bonds4

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

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 102063476) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID102063476
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H28ClNO3/c1-21(2)15-10-11-22(21,3)18(12-15)27-20(26)17-8-9-19(25)24(17)13-14-4-6-16(23)7-5-14/h4-7,15,17-18H,8-13H2,1-3H3/t15-,17?,18+,22+/m0/s1
InChIKeyGZRQKGYCNPKZGI-AUTDXVDGSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303180
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303234
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 166812922
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 166812997
[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 173990871
(3,3,5-Trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10339594
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 10597323
1-[(4-Chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one
CID 10832566
1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one
CID 11793904
2,6-Dimethylheptan-4-yl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 21783696
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 21783697
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 21783699

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 102063476) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GZRQKGYCNPKZGI-AUTDXVDGSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-21(2)15-10-11-22(21,3)18(12-15)27-20(26)17-8-9-19(25)24(17)13-14-4-6-16(23)7-5-14/h4-7,15,17-18H,8-13H2,1-3H3/t15-,17?,18+,22+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 389.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 102063476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).