(2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid

C17H19N5O4 — CID 137174944

IUPAC(2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(/C=C/c1cn([C@H]2C[C@@H](C(=O)O)N(Cc3ccccc3)C2)nn1)NO
InChIInChI=1S/C17H19N5O4/c23-16(19-26)7-6-13-10-22(20-18-13)14-8-15(17(24)25)21(11-14)9-12-4-2-1-3-5-12/h1-7,10,14-15,26H,8-9,11H2,(H,19,23)(H,24,25)/b7-6+/t14-,15-/m0/s1
InChIKeyQKKQLBZESHCHSJ-KXLSMFKISA-N
MW357.37 g/mol
LogP0.70
Rot. Bonds6

About (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 137174944) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID137174944
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name(2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(/C=C/c1cn([C@H]2C[C@@H](C(=O)O)N(Cc3ccccc3)C2)nn1)NO
InChIInChI=1S/C17H19N5O4/c23-16(19-26)7-6-13-10-22(20-18-13)14-8-15(17(24)25)21(11-14)9-12-4-2-1-3-5-12/h1-7,10,14-15,26H,8-9,11H2,(H,19,23)(H,24,25)/b7-6+/t14-,15-/m0/s1
InChIKeyQKKQLBZESHCHSJ-KXLSMFKISA-N
XLogP0.70
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 137174944) is (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid is O=C(/C=C/c1cn([C@H]2C[C@@H](C(=O)O)N(Cc3ccccc3)C2)nn1)NO.
What is the InChIKey of (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is QKKQLBZESHCHSJ-KXLSMFKISA-N. The full InChI is InChI=1S/C17H19N5O4/c23-16(19-26)7-6-13-10-22(20-18-13)14-8-15(17(24)25)21(11-14)9-12-4-2-1-3-5-12/h1-7,10,14-15,26H,8-9,11H2,(H,19,23)(H,24,25)/b7-6+/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137174944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).