ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate

C12H22N2O3 — CID 10421862

IUPACethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate
SMILESCCOC(=O)[C@@H](NCN1CCCC1=O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-4-17-12(16)11(9(2)3)13-8-14-7-5-6-10(14)15/h9,11,13H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyNWWHXHBFHWSAAR-NSHDSACASA-N
MW242.32 g/mol
LogP0.74
Rot. Bonds6

About ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate

ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate (PubChem CID 10421862) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate
PubChem CID10421862
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate
SMILESCCOC(=O)[C@@H](NCN1CCCC1=O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-4-17-12(16)11(9(2)3)13-8-14-7-5-6-10(14)15/h9,11,13H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyNWWHXHBFHWSAAR-NSHDSACASA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-Methyl-2-[(pyrrolidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 9551701
methyl (2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]propanoate
CID 390732
ethyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoate
CID 134858148
ethyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 134892070
(2S,3R)-methyl 3-methyl-2-(pyrrolidine-1-carboxamido)pentanoate
CID 940765
Ethyl 2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)-2-fluoroacetate
CID 101045342
Methyl 2-(4-isopropyl-2,5-dioxo-1-imidazolidinyl)propanoate
CID 496400
ethyl N-({[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]amino}carbonyl)glycinate
CID 45177659
Ethyl 2-[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]propanoate
CID 72136241
ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate
CID 11777186
Ethyl 2-isopropyl-5-oxo-1-imidazolidineacetate
CID 14618022
Isobutyl 4-oxo-2-imidazolidinepropanoate
CID 19770791

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate (CID 10421862) is ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate is CCOC(=O)[C@@H](NCN1CCCC1=O)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate?
The InChIKey is NWWHXHBFHWSAAR-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-17-12(16)11(9(2)3)13-8-14-7-5-6-10(14)15/h9,11,13H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate?
ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate has a molecular weight of 242.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate is sourced from PubChem (CID 10421862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).