methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate

C12H22N2O3 — CID 14302360

IUPACmethyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)7-9(13)11(15)14-6-4-5-10(14)12(16)17-3/h8-10H,4-7,13H2,1-3H3/t9-,10-/m0/s1
InChIKeyCTROTKCIWPOOHV-UWVGGRQHSA-N
MW242.32 g/mol
LogP0.52
Rot. Bonds4

About methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 14302360) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID14302360
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)7-9(13)11(15)14-6-4-5-10(14)12(16)17-3/h8-10H,4-7,13H2,1-3H3/t9-,10-/m0/s1
InChIKeyCTROTKCIWPOOHV-UWVGGRQHSA-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

Analyze methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 14302360) is methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CTROTKCIWPOOHV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)7-9(13)11(15)14-6-4-5-10(14)12(16)17-3/h8-10H,4-7,13H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate 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)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14302360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).