(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate

C22H41NO4 — CID 159331362

IUPAC(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1(C)CCN(C(=O)OC(C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C22H41NO4/c1-11-20(8,9)18(24)26-21(10)12-13-23(14-21)19(25)27-22(15(2)3,16(4)5)17(6)7/h15-17H,11-14H2,1-10H3
InChIKeyAJQNZHUNAARJKK-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.27
Rot. Bonds7

About (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate

(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate (PubChem CID 159331362) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate
PubChem CID159331362
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1(C)CCN(C(=O)OC(C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C22H41NO4/c1-11-20(8,9)18(24)26-21(10)12-13-23(14-21)19(25)27-22(15(2)3,16(4)5)17(6)7/h15-17H,11-14H2,1-10H3
InChIKeyAJQNZHUNAARJKK-UHFFFAOYSA-N
XLogP5.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate
CID 162159070
tert-butyl 4-(2,2-dimethylbutanoyloxy)-4-ethylpiperidine-1-carboxylate;5-butylnonan-5-yl 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate;(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate;2,3,3-trimethylbutan-2-yl 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate
CID 162159068
tert-butyl 4-tert-butyl-4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 158168486
2,3-dimethylbutan-2-yl 4-tert-butyl-4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 157292574
2-methylbutan-2-yl 3-tert-butyl-3-(2,2-dimethylbutanoyloxy)pyrrolidine-1-carboxylate
CID 161302334
tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
CID 106938832
tert-butyl 4-methyl-4-(3-methylbutanoyloxy)piperidine-1-carboxylate
CID 160869586
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl 3-[2-(ethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 83207478
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
tert-butyl 3-[2-(tert-butylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916206

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate (CID 159331362) is (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate is CCC(C)(C)C(=O)OC1(C)CCN(C(=O)OC(C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is AJQNZHUNAARJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-11-20(8,9)18(24)26-21(10)12-13-23(14-21)19(25)27-22(15(2)3,16(4)5)17(6)7/h15-17H,11-14H2,1-10H3.
What are the key properties of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate?
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 383.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 3-(2,2-dimethylbutanoyloxy)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159331362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).