methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate

C20H36N2O7 — CID 159535792

IUPACmethyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate
SMILESCCC(C(=O)OC)N1CCCC1=O.CCOC(=O)CCCN[C@@H](CC)C(=O)OC
InChIInChI=1S/C11H21NO4.C9H15NO3/c1-4-9(11(14)15-3)12-8-6-7-10(13)16-5-2;1-3-7(9(12)13-2)10-6-4-5-8(10)11/h9,12H,4-8H2,1-3H3;7H,3-6H2,1-2H3/t9-;/m0./s1
InChIKeyMDOJXBSIWZGMEZ-FVGYRXGTSA-N
MW416.52 g/mol
LogP1.43
Rot. Bonds11

About methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate

methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate (PubChem CID 159535792) has the molecular formula C20H36N2O7 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate
PubChem CID159535792
Molecular FormulaC20H36N2O7
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Namemethyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate
SMILESCCC(C(=O)OC)N1CCCC1=O.CCOC(=O)CCCN[C@@H](CC)C(=O)OC
InChIInChI=1S/C11H21NO4.C9H15NO3/c1-4-9(11(14)15-3)12-8-6-7-10(13)16-5-2;1-3-7(9(12)13-2)10-6-4-5-8(10)11/h9,12H,4-8H2,1-3H3;7H,3-6H2,1-2H3/t9-;/m0./s1
InChIKeyMDOJXBSIWZGMEZ-FVGYRXGTSA-N
XLogP1.43
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
methyl (2S)-2-(2-oxopyrrolidin-1-yl)butanoate;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;(2R)-2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid
CID 161428490
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
methyl 2-(2-oxoazetidin-1-yl)butanoate
CID 20617418
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
(2R)-N-hydroxy-2-(2-oxopyrrolidin-1-yl)butanamide
CID 135817952
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
2-[4-(2-oxopyrrolidin-1-yl)pentanoyloxy]ethyl 5-(2-oxopyrrolidin-1-yl)hexanoate
CID 118547320
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 4-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]butanoate
CID 95358497

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate?
The IUPAC name of methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate (CID 159535792) is methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate?
The canonical SMILES for methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate is CCC(C(=O)OC)N1CCCC1=O.CCOC(=O)CCCN[C@@H](CC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate?
The InChIKey is MDOJXBSIWZGMEZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H21NO4.C9H15NO3/c1-4-9(11(14)15-3)12-8-6-7-10(13)16-5-2;1-3-7(9(12)13-2)10-6-4-5-8(10)11/h9,12H,4-8H2,1-3H3;7H,3-6H2,1-2H3/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate?
methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate has a molecular weight of 416.52 g/mol, XLogP of 1.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate is sourced from PubChem (CID 159535792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).