ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C12H20N4O4 — CID 178018527

IUPACethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N=[N+]=[N-])C(C)C
InChIInChI=1S/C12H20N4O4/c1-4-20-12(19)9-5-8(17)6-16(9)11(18)10(7(2)3)14-15-13/h7-10,17H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyJIVGOWHKLCCQCE-UTLUCORTSA-N
MW284.32 g/mol
LogP0.85
Rot. Bonds5

About ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 178018527) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID178018527
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Nameethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N=[N+]=[N-])C(C)C
InChIInChI=1S/C12H20N4O4/c1-4-20-12(19)9-5-8(17)6-16(9)11(18)10(7(2)3)14-15-13/h7-10,17H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyJIVGOWHKLCCQCE-UTLUCORTSA-N
XLogP0.85
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
CID 176648074
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169179988
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 176629244
ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 7272310
4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482376
ethyl 1-(3-ethoxy-3-oxopropyl)-4-hydroxypyrrolidine-2-carboxylate
CID 118992889
1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate
CID 54242216
ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 21469647

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 178018527) is ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N=[N+]=[N-])C(C)C.
What is the InChIKey of ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JIVGOWHKLCCQCE-UTLUCORTSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-4-20-12(19)9-5-8(17)6-16(9)11(18)10(7(2)3)14-15-13/h7-10,17H,4-6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 178018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).