prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate

C17H23N3O3 — CID 59897327

IUPACprop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)OCC=C)N(CC)C2)c1
InChIInChI=1S/C17H23N3O3/c1-3-8-22-17(21)15-10-14(11-20(15)4-2)23-13-7-5-6-12(9-13)16(18)19/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3,(H3,18,19)/t14-,15+/m1/s1
InChIKeyFXHQMXJGLNIZLP-CABCVRRESA-N
MW317.39 g/mol
LogP1.54
Rot. Bonds7

About prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate

prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate (PubChem CID 59897327) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
PubChem CID59897327
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameprop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)OCC=C)N(CC)C2)c1
InChIInChI=1S/C17H23N3O3/c1-3-8-22-17(21)15-10-14(11-20(15)4-2)23-13-7-5-6-12(9-13)16(18)19/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3,(H3,18,19)/t14-,15+/m1/s1
InChIKeyFXHQMXJGLNIZLP-CABCVRRESA-N
XLogP1.54
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 157140556
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
3-(cyclobutylmethoxy)benzenecarboximidamide
CID 42656936
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 22084744

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate (CID 59897327) is prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)OCC=C)N(CC)C2)c1.
What is the InChIKey of prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate?
The InChIKey is FXHQMXJGLNIZLP-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-8-22-17(21)15-10-14(11-20(15)4-2)23-13-7-5-6-12(9-13)16(18)19/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3,(H3,18,19)/t14-,15+/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate?
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 59897327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).