1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate

C9H13NO5 — CID 139434827

IUPAC1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
SMILESCCOC(=O)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C9H13NO5/c1-2-14-8(12)9(13)15-7(11)6-4-3-5-10-6/h6,10H,2-5H2,1H3/t6-/m0/s1
InChIKeyIMABTVJDJVYCJL-LURJTMIESA-N
MW215.20 g/mol
LogP-0.63
Rot. Bonds2

About 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate

1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate (PubChem CID 139434827) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
PubChem CID139434827
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
SMILESCCOC(=O)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C9H13NO5/c1-2-14-8(12)9(13)15-7(11)6-4-3-5-10-6/h6,10H,2-5H2,1H3/t6-/m0/s1
InChIKeyIMABTVJDJVYCJL-LURJTMIESA-N
XLogP-0.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
ethyl (2E)-2-hydroxyimino-2-pyrrolidin-2-ylacetate
CID 102257932
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
CID 88795787
ethyl 4-(pyrrolidine-2-carbonylamino)cyclohexane-1-carboxylate;hydrochloride
CID 119297431
2-oxo-2-[(2S)-piperidine-2-carbonyl]oxyacetic acid
CID 174964673
ethyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 159339373
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
ethyl 3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoate
CID 103794893
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate (CID 139434827) is 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate is CCOC(=O)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate?
The InChIKey is IMABTVJDJVYCJL-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-14-8(12)9(13)15-7(11)6-4-3-5-10-6/h6,10H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate?
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate has a molecular weight of 215.20 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate is sourced from PubChem (CID 139434827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).