(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C22H29NO3 — CID 71902153

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(CN3CCCC3=O)cc1)C2
InChIInChI=1S/C22H29NO3/c1-21(2)17-10-11-22(21,3)18(13-17)26-20(25)16-8-6-15(7-9-16)14-23-12-4-5-19(23)24/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeyWICZOVDHEZVUKS-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.18
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 71902153) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID71902153
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(CN3CCCC3=O)cc1)C2
InChIInChI=1S/C22H29NO3/c1-21(2)17-10-11-22(21,3)18(13-17)26-20(25)16-8-6-15(7-9-16)14-23-12-4-5-19(23)24/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeyWICZOVDHEZVUKS-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380256
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727
[(1R)-1-(4-fluorophenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491563
N-cyclopropyl-N-ethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 86922752
(4-fluorophenyl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 86906530
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
CID 112723698
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-methoxyphenyl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30812015

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 71902153) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CC1(C)C2CCC1(C)C(OC(=O)c1ccc(CN3CCCC3=O)cc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is WICZOVDHEZVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2)17-10-11-22(21,3)18(13-17)26-20(25)16-8-6-15(7-9-16)14-23-12-4-5-19(23)24/h6-9,17-18H,4-5,10-14H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 355.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 71902153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).