[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C21H28N2O4 — CID 23975327

IUPAC[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESC=CC[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C21H28N2O4/c1-3-11-21(20(25)23-12-4-5-13-23)16(2)27-19(22-21)17-7-9-18(10-8-17)26-15-6-14-24/h3,7-10,16,24H,1,4-6,11-15H2,2H3/t16-,21-/m1/s1
InChIKeyIYIZZKPSIPQSNE-IIBYNOLFSA-N
MW372.47 g/mol
LogP2.55
Rot. Bonds8

About [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 23975327) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID23975327
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESC=CC[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C21H28N2O4/c1-3-11-21(20(25)23-12-4-5-13-23)16(2)27-19(22-21)17-7-9-18(10-8-17)26-15-6-14-24/h3,7-10,16,24H,1,4-6,11-15H2,2H3/t16-,21-/m1/s1
InChIKeyIYIZZKPSIPQSNE-IIBYNOLFSA-N
XLogP2.55
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23778373
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23777631
(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947800
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23976004
(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806294
[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23919638
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[(3-methylphenyl)methyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975189
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 24868521
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835401
(4S,5S)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748807
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23749132

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 23975327) is [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is C=CC[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IYIZZKPSIPQSNE-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-11-21(20(25)23-12-4-5-13-23)16(2)27-19(22-21)17-7-9-18(10-8-17)26-15-6-14-24/h3,7-10,16,24H,1,4-6,11-15H2,2H3/t16-,21-/m1/s1.
What are the key properties of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 372.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 23975327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).