benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate

C15H20N2O4 — CID 101141607

IUPACbenzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
SMILESCCO/C(=N/O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-2-20-14(16-19)13-9-6-10-17(13)15(18)21-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,2,6,9-11H2,1H3/b16-14+
InChIKeyQAPRWBWUNZVZLD-JQIJEIRASA-N
MW292.33 g/mol
LogP2.61
Rot. Bonds4

About benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate

benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate (PubChem CID 101141607) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
PubChem CID101141607
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namebenzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
SMILESCCO/C(=N/O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-2-20-14(16-19)13-9-6-10-17(13)15(18)21-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,2,6,9-11H2,1H3/b16-14+
InChIKeyQAPRWBWUNZVZLD-JQIJEIRASA-N
XLogP2.61
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate (CID 101141607) is benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate is CCO/C(=N/O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is QAPRWBWUNZVZLD-JQIJEIRASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-20-14(16-19)13-9-6-10-17(13)15(18)21-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,2,6,9-11H2,1H3/b16-14+.
What are the key properties of benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101141607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).