1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one

C21H37NO2 — CID 170668540

IUPAC1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1CCN(C(=O)C2CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C21H37NO2/c1-20(2,3)17-9-7-16(8-10-17)19(24)22-12-11-15(14-22)13-18(23)21(4,5)6/h15-17H,7-14H2,1-6H3
InChIKeyQGIZLAJAEHZJTB-UHFFFAOYSA-N
MW335.53 g/mol
LogP4.69
Rot. Bonds3

About 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one

1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 170668540) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one
PubChem CID170668540
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1CCN(C(=O)C2CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C21H37NO2/c1-20(2,3)17-9-7-16(8-10-17)19(24)22-12-11-15(14-22)13-18(23)21(4,5)6/h15-17H,7-14H2,1-6H3
InChIKeyQGIZLAJAEHZJTB-UHFFFAOYSA-N
XLogP4.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminopyrrolidin-1-yl)-(4-tert-butylcyclohexyl)methanone
CID 62717919
1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one
CID 170668413
(4-tert-butylcyclohexyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486762
(4-tert-butylcyclohexyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62718074
1-(4-tert-butylcyclohexanecarbonyl)-3-ethylpiperidin-4-one
CID 114508264
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
CID 115775330
(4-tert-butylcyclohexyl)-morpholin-4-ylmethanone;ethane
CID 164918983
cyclopropyl-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 176933785
(4-tert-butylpiperidin-1-yl)-(1-methylazetidin-3-yl)methanone
CID 171417283
(3-aminocyclopentyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 66009012
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-tert-butylcyclohexyl)methanone
CID 107159918
[2-(1-aminoethyl)morpholin-4-yl]-(4-tert-butylcyclohexyl)methanone
CID 81485314

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one (CID 170668540) is 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC1CCN(C(=O)C2CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one?
The InChIKey is QGIZLAJAEHZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-20(2,3)17-9-7-16(8-10-17)19(24)22-12-11-15(14-22)13-18(23)21(4,5)6/h15-17H,7-14H2,1-6H3.
What are the key properties of 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one?
1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 335.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 170668540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).