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

C18H21N5O4 — CID 137174972

IUPAC(2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(/C=C/c1cn([C@@H]2C[C@H](C(=O)O)N(CCc3ccccc3)C2)nn1)NO
InChIInChI=1S/C18H21N5O4/c24-17(20-27)7-6-14-11-23(21-19-14)15-10-16(18(25)26)22(12-15)9-8-13-4-2-1-3-5-13/h1-7,11,15-16,27H,8-10,12H2,(H,20,24)(H,25,26)/b7-6+/t15-,16-/m1/s1
InChIKeyKFBVJPZDGIVIAX-YCZSJOHXSA-N
MW371.40 g/mol
LogP0.74
Rot. Bonds7

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

(2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid (PubChem CID 137174972) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
PubChem CID137174972
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name(2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(/C=C/c1cn([C@@H]2C[C@H](C(=O)O)N(CCc3ccccc3)C2)nn1)NO
InChIInChI=1S/C18H21N5O4/c24-17(20-27)7-6-14-11-23(21-19-14)15-10-16(18(25)26)22(12-15)9-8-13-4-2-1-3-5-13/h1-7,11,15-16,27H,8-10,12H2,(H,20,24)(H,25,26)/b7-6+/t15-,16-/m1/s1
InChIKeyKFBVJPZDGIVIAX-YCZSJOHXSA-N
XLogP0.74
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.74
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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Related Compounds

(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 137174966
(E)-N-hydroxy-3-[1-[(3S,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]triazol-4-yl]prop-2-enamide
CID 137225105
(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide
CID 135903294
(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 137225116
benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate
CID 174931249
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
(2S)-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 20637841
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26354940
(E)-N-hydroxy-3-[3-[4-methyl-5-phenyl-1-(2-phenylethyl)imidazol-2-yl]phenyl]prop-2-enamide
CID 11212396
4-hydroxy-1-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 114351436
(Z)-N-tert-butyl-3-(1-cyclohexyltriazol-4-yl)prop-2-enamide
CID 141421813
(2S,4S)-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26363313

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid (CID 137174972) is (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid is O=C(/C=C/c1cn([C@@H]2C[C@H](C(=O)O)N(CCc3ccccc3)C2)nn1)NO.
What is the InChIKey of (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KFBVJPZDGIVIAX-YCZSJOHXSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-17(20-27)7-6-14-11-23(21-19-14)15-10-16(18(25)26)22(12-15)9-8-13-4-2-1-3-5-13/h1-7,11,15-16,27H,8-10,12H2,(H,20,24)(H,25,26)/b7-6+/t15-,16-/m1/s1.
What are the key properties of (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 371.40 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137174972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).