tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate

C20H37NO3 — CID 176970704

IUPACtert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)CC(CCCC=O)C1CCC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO3/c1-15(2)14-16(10-8-9-13-22)17-11-12-20(6,7)21(17)18(23)24-19(3,4)5/h13,15-17H,8-12,14H2,1-7H3
InChIKeyJJCLGMYIETXCAA-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate

tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate (PubChem CID 176970704) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate
PubChem CID176970704
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nametert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)CC(CCCC=O)C1CCC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO3/c1-15(2)14-16(10-8-9-13-22)17-11-12-20(6,7)21(17)18(23)24-19(3,4)5/h13,15-17H,8-12,14H2,1-7H3
InChIKeyJJCLGMYIETXCAA-UHFFFAOYSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 155134824
tert-butyl 4-methyl-4-(4-methylpentoxy)piperidine-1-carboxylate
CID 83206494
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
3-O-tert-butyl 5-O-(2-methylnon-8-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10480273
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
CID 178184683
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
tert-butyl 5-formyl-2,2-dimethylimidazolidine-1-carboxylate
CID 20626547
tert-butyl 6-(aminomethyl)-5-azaspiro[3.4]octane-5-carboxylate
CID 155820435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate (CID 176970704) is tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate is CC(C)CC(CCCC=O)C1CCC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is JJCLGMYIETXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-15(2)14-16(10-8-9-13-22)17-11-12-20(6,7)21(17)18(23)24-19(3,4)5/h13,15-17H,8-12,14H2,1-7H3.
What are the key properties of tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 339.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-5-(2-methyl-8-oxooctan-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176970704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).