benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate

C16H20N2O3 — CID 85295886

IUPACbenzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
SMILESCC(C=CC1CCCN1C(=O)OCc1ccccc1)=NO
InChIInChI=1S/C16H20N2O3/c1-13(17-20)9-10-15-8-5-11-18(15)16(19)21-12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15,20H,5,8,11-12H2,1H3
InChIKeyUYKIHLUSWOYIGC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.19
Rot. Bonds4

About benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate

benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 85295886) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
PubChem CID85295886
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namebenzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
SMILESCC(C=CC1CCCN1C(=O)OCc1ccccc1)=NO
InChIInChI=1S/C16H20N2O3/c1-13(17-20)9-10-15-8-5-11-18(15)16(19)21-12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15,20H,5,8,11-12H2,1H3
InChIKeyUYKIHLUSWOYIGC-UHFFFAOYSA-N
XLogP3.19
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 12046407
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate
CID 7101387
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 7101385

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate (CID 85295886) is benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate is CC(C=CC1CCCN1C(=O)OCc1ccccc1)=NO.
What is the InChIKey of benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is UYKIHLUSWOYIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-13(17-20)9-10-15-8-5-11-18(15)16(19)21-12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15,20H,5,8,11-12H2,1H3.
What are the key properties of benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate?
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 85295886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).