ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate

C13H24N2O3 — CID 11777186

IUPACethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate
SMILESCCOC(=O)[C@@H](NCN1C(=O)CC[C@H]1C)C(C)C
InChIInChI=1S/C13H24N2O3/c1-5-18-13(17)12(9(2)3)14-8-15-10(4)6-7-11(15)16/h9-10,12,14H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyYNNOYAPRPDMMQK-PWSUYJOCSA-N
MW256.35 g/mol
LogP1.13
Rot. Bonds6

About ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate

ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate (PubChem CID 11777186) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate
PubChem CID11777186
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate
SMILESCCOC(=O)[C@@H](NCN1C(=O)CC[C@H]1C)C(C)C
InChIInChI=1S/C13H24N2O3/c1-5-18-13(17)12(9(2)3)14-8-15-10(4)6-7-11(15)16/h9-10,12,14H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyYNNOYAPRPDMMQK-PWSUYJOCSA-N
XLogP1.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.13
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
SC 42619
CID 129886
methyl (2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]propanoate
CID 390732
(2S,3R)-methyl 3-methyl-2-(pyrrolidine-1-carboxamido)pentanoate
CID 940765
2-(2-Methylpropyl)-5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidin-4-one
CID 83264875
3-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)-5-propylimidazolidin-4-one
CID 105915509
Methyl 2-(4-isopropyl-2,5-dioxo-1-imidazolidinyl)propanoate
CID 496400
ethyl (2S)-3-methyl-2-[(2-oxopyrrolidin-1-yl)methylamino]butanoate
CID 10421862
N-isovaleryl-L-prolylglycine ethyl ester
CID 10613062
Ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate
CID 21064555
Ethyl 2-[4-(3-aminopropyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 21357527
Isobutyl (4S)-4-isobutyl-5-oxo-2-imidazolidinepropanoate
CID 57259664

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate (CID 11777186) is ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate is CCOC(=O)[C@@H](NCN1C(=O)CC[C@H]1C)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate?
The InChIKey is YNNOYAPRPDMMQK-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-18-13(17)12(9(2)3)14-8-15-10(4)6-7-11(15)16/h9-10,12,14H,5-8H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate?
ethyl (2S)-3-methyl-2-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate has a molecular weight of 256.35 g/mol, XLogP of 1.13, 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-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methylamino]butanoate is sourced from PubChem (CID 11777186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).