4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid

C14H19N3O3 — CID 22084737

IUPAC4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(OC2CC(C(=O)O)N(CC)C2)c1
InChIInChI=1S/C14H19N3O3/c1-2-17-8-11(7-12(17)14(18)19)20-10-5-3-4-9(6-10)13(15)16/h3-6,11-12H,2,7-8H2,1H3,(H3,15,16)(H,18,19)
InChIKeyRUTUQBAQDKIFEQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.90
Rot. Bonds5

About 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid

4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid (PubChem CID 22084737) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
PubChem CID22084737
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(OC2CC(C(=O)O)N(CC)C2)c1
InChIInChI=1S/C14H19N3O3/c1-2-17-8-11(7-12(17)14(18)19)20-10-5-3-4-9(6-10)13(15)16/h3-6,11-12H,2,7-8H2,1H3,(H3,15,16)(H,18,19)
InChIKeyRUTUQBAQDKIFEQ-UHFFFAOYSA-N
XLogP0.90
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
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
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
CID 54775495
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid (CID 22084737) is 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1cccc(OC2CC(C(=O)O)N(CC)C2)c1.
What is the InChIKey of 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is RUTUQBAQDKIFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-17-8-11(7-12(17)14(18)19)20-10-5-3-4-9(6-10)13(15)16/h3-6,11-12H,2,7-8H2,1H3,(H3,15,16)(H,18,19).
What are the key properties of 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid?
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22084737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).