ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate

C21H38N2O4 — CID 144721286

IUPACethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate
SMILESCC.COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C
InChIInChI=1S/C19H32N2O4.C2H6/c1-19(2,3)14(13-16(22)20-10-6-5-7-11-20)17(23)21-12-8-9-15(21)18(24)25-4;1-2/h14-15H,5-13H2,1-4H3;1-2H3/t14-,15+;/m1./s1
InChIKeyNWPLUNNLYNRNMZ-LIOBNPLQSA-N
MW382.55 g/mol
LogP3.24
Rot. Bonds4

About ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate

ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate (PubChem CID 144721286) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate
PubChem CID144721286
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nameethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate
SMILESCC.COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C
InChIInChI=1S/C19H32N2O4.C2H6/c1-19(2,3)14(13-16(22)20-10-6-5-7-11-20)17(23)21-12-8-9-15(21)18(24)25-4;1-2/h14-15H,5-13H2,1-4H3;1-2H3/t14-,15+;/m1./s1
InChIKeyNWPLUNNLYNRNMZ-LIOBNPLQSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 85472750
methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate
CID 23237999
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
methyl 1-(2,2-difluoroacetyl)piperidine-2-carboxylate
CID 103514360
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577
methyl (2S)-1-[(2R)-2-(hydroxymethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 122408534
methyl 1-(2,2-dicyclopropylacetyl)piperidine-2-carboxylate
CID 112745083

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate (CID 144721286) is ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate is CC.COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C.
What is the InChIKey of ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NWPLUNNLYNRNMZ-LIOBNPLQSA-N. The full InChI is InChI=1S/C19H32N2O4.C2H6/c1-19(2,3)14(13-16(22)20-10-6-5-7-11-20)17(23)21-12-8-9-15(21)18(24)25-4;1-2/h14-15H,5-13H2,1-4H3;1-2H3/t14-,15+;/m1./s1.
What are the key properties of ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate?
ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 144721286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).