ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate

C8H14N2O4 — CID 140558917

IUPACethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate
SMILESCCNC(=O)OOC(=O)[C@@H]1CCCN1
InChIInChI=1S/C8H14N2O4/c1-2-9-8(12)14-13-7(11)6-4-3-5-10-6/h6,10H,2-5H2,1H3,(H,9,12)/t6-/m0/s1
InChIKeyMPSXGNYLWWCLJD-LURJTMIESA-N
MW202.21 g/mol
LogP-0.06
Rot. Bonds2

About ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate

ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate (PubChem CID 140558917) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate.

Molecular Properties

Compound Nameethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate
PubChem CID140558917
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Nameethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate
SMILESCCNC(=O)OOC(=O)[C@@H]1CCCN1
InChIInChI=1S/C8H14N2O4/c1-2-9-8(12)14-13-7(11)6-4-3-5-10-6/h6,10H,2-5H2,1H3,(H,9,12)/t6-/m0/s1
InChIKeyMPSXGNYLWWCLJD-LURJTMIESA-N
XLogP-0.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen
CID 178045420
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
N-propylpyrrolidine-2-carboxamide
CID 4984185
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
chloromethyl pyrrolidine-2-carboxylate
CID 68787302

Frequently Asked Questions

What is the IUPAC name of ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate?
The IUPAC name of ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate (CID 140558917) is ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate.
What is the SMILES notation for ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate?
The canonical SMILES for ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate is CCNC(=O)OOC(=O)[C@@H]1CCCN1.
What is the InChIKey of ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate?
The InChIKey is MPSXGNYLWWCLJD-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O4/c1-2-9-8(12)14-13-7(11)6-4-3-5-10-6/h6,10H,2-5H2,1H3,(H,9,12)/t6-/m0/s1.
What are the key properties of ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate?
ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate has a molecular weight of 202.21 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate is sourced from PubChem (CID 140558917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).