1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one

C22H30ClNO2 — CID 11793904

IUPAC1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC1CCC(=O)N1Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H30ClNO2/c1-21(2)16-10-11-22(21,3)19(12-16)26-14-18-8-9-20(25)24(18)13-15-4-6-17(23)7-5-15/h4-7,16,18-19H,8-14H2,1-3H3/t16-,18?,19-,22+/m1/s1
InChIKeyRMUSWYBWCXEXJS-SARNHTARSA-N
MW375.94 g/mol
LogP5.06
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one

1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one (PubChem CID 11793904) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one
PubChem CID11793904
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC1CCC(=O)N1Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H30ClNO2/c1-21(2)16-10-11-22(21,3)19(12-16)26-14-18-8-9-20(25)24(18)13-15-4-6-17(23)7-5-15/h4-7,16,18-19H,8-14H2,1-3H3/t16-,18?,19-,22+/m1/s1
InChIKeyRMUSWYBWCXEXJS-SARNHTARSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one (CID 11793904) is 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC1CCC(=O)N1Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one?
The InChIKey is RMUSWYBWCXEXJS-SARNHTARSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-21(2)16-10-11-22(21,3)19(12-16)26-14-18-8-9-20(25)24(18)13-15-4-6-17(23)7-5-15/h4-7,16,18-19H,8-14H2,1-3H3/t16-,18?,19-,22+/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one has a molecular weight of 375.94 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 11793904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).