tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane

C22H44N2O4 — CID 142573065

IUPACtert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
SMILESCC.CC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.CCC
InChIInChI=1S/C17H30N2O4.C3H8.C2H6/c1-11(20)12-9-8-10-19(12)14(21)13(16(2,3)4)18-15(22)23-17(5,6)7;1-3-2;1-2/h12-13H,8-10H2,1-7H3,(H,18,22);3H2,1-2H3;1-2H3
InChIKeyOUJCGPRSPRJYTM-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane

tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane (PubChem CID 142573065) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane.

Molecular Properties

Compound Nametert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
PubChem CID142573065
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Nametert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
SMILESCC.CC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.CCC
InChIInChI=1S/C17H30N2O4.C3H8.C2H6/c1-11(20)12-9-8-10-19(12)14(21)13(16(2,3)4)18-15(22)23-17(5,6)7;1-3-2;1-2/h12-13H,8-10H2,1-7H3,(H,18,22);3H2,1-2H3;1-2H3
InChIKeyOUJCGPRSPRJYTM-UHFFFAOYSA-N
XLogP4.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 163716658
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143357516
tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89380415
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane?
The IUPAC name of tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane (CID 142573065) is tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane.
What is the SMILES notation for tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane?
The canonical SMILES for tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane is CC.CC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.CCC.
What is the InChIKey of tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane?
The InChIKey is OUJCGPRSPRJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4.C3H8.C2H6/c1-11(20)12-9-8-10-19(12)14(21)13(16(2,3)4)18-15(22)23-17(5,6)7;1-3-2;1-2/h12-13H,8-10H2,1-7H3,(H,18,22);3H2,1-2H3;1-2H3.
What are the key properties of tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane?
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane has a molecular weight of 400.60 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane is sourced from PubChem (CID 142573065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).