ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate

C13H22N2O3 — CID 102465771

IUPACethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@H](C(=O)OCC)N(C(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-5-18-13(17)10-6-9(4)7-15(10)12(16)11(14)8(2)3/h8,10-11H,4-7,14H2,1-3H3/t10-,11+/m1/s1
InChIKeyYYSROMVFNPJOON-MNOVXSKESA-N
MW254.33 g/mol
LogP0.69
Rot. Bonds4

About ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate

ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 102465771) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate
PubChem CID102465771
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@H](C(=O)OCC)N(C(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-5-18-13(17)10-6-9(4)7-15(10)12(16)11(14)8(2)3/h8,10-11H,4-7,14H2,1-3H3/t10-,11+/m1/s1
InChIKeyYYSROMVFNPJOON-MNOVXSKESA-N
XLogP0.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate
CID 123677352
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 79026797
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 7272310
ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate
CID 143146807

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate (CID 102465771) is ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate is C=C1C[C@H](C(=O)OCC)N(C(=O)[C@@H](N)C(C)C)C1.
What is the InChIKey of ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is YYSROMVFNPJOON-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-18-13(17)10-6-9(4)7-15(10)12(16)11(14)8(2)3/h8,10-11H,4-7,14H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate?
ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 102465771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).