[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone

C16H18N4O3 — CID 126825268

IUPAC[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C16H18N4O3/c1-2-9-23-15-6-4-3-5-12(15)16(22)19-10-13(14(21)11-19)20-8-7-17-18-20/h2-8,13-14,21H,1,9-11H2/t13-,14-/m1/s1
InChIKeyBOCPTVGKPHVYKV-ZIAGYGMSSA-N
MW314.35 g/mol
LogP0.90
Rot. Bonds5

About [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone

[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone (PubChem CID 126825268) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
PubChem CID126825268
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C16H18N4O3/c1-2-9-23-15-6-4-3-5-12(15)16(22)19-10-13(14(21)11-19)20-8-7-17-18-20/h2-8,13-14,21H,1,9-11H2/t13-,14-/m1/s1
InChIKeyBOCPTVGKPHVYKV-ZIAGYGMSSA-N
XLogP0.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone
CID 90649891
(4-hydroxypiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone
CID 43417500
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone
CID 120658652
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
CID 135096905
(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 126825261
piperazin-1-yl-(2-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119403725
(3-aminopiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119381620
2-[4-(2-prop-2-enoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248384
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 138037943
(4-morpholin-4-ylpiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone
CID 126836712
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126822746

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone (CID 126825268) is [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone is C=CCOc1ccccc1C(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The InChIKey is BOCPTVGKPHVYKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-9-23-15-6-4-3-5-12(15)16(22)19-10-13(14(21)11-19)20-8-7-17-18-20/h2-8,13-14,21H,1,9-11H2/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone has a molecular weight of 314.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 126825268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).