methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate

C12H22N2O3 — CID 169191961

IUPACmethyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H](N)CC1C
InChIInChI=1S/C12H22N2O3/c1-7(2)5-10(12(16)17-4)14-8(3)6-9(13)11(14)15/h7-10H,5-6,13H2,1-4H3/t8?,9-,10-/m0/s1
InChIKeyXRSBKINKXZRMNG-AGROOBSYSA-N
MW242.32 g/mol
LogP0.52
Rot. Bonds4

About methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate

methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate (PubChem CID 169191961) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
PubChem CID169191961
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H](N)CC1C
InChIInChI=1S/C12H22N2O3/c1-7(2)5-10(12(16)17-4)14-8(3)6-9(13)11(14)15/h7-10H,5-6,13H2,1-4H3/t8?,9-,10-/m0/s1
InChIKeyXRSBKINKXZRMNG-AGROOBSYSA-N
XLogP0.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate (CID 169191961) is methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1C(=O)[C@@H](N)CC1C.
What is the InChIKey of methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
The InChIKey is XRSBKINKXZRMNG-AGROOBSYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)5-10(12(16)17-4)14-8(3)6-9(13)11(14)15/h7-10H,5-6,13H2,1-4H3/t8?,9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate has a molecular weight of 242.32 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3-amino-5-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 169191961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).