(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C18H22N2O2 — CID 134711826

IUPAC(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESC=Cc1cccc(CN2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)c1
InChIInChI=1S/C18H22N2O2/c1-3-14-5-4-6-15(8-14)10-20-11-16(18(21)12-20)9-17-7-13(2)19-22-17/h3-8,16,18,21H,1,9-12H2,2H3/t16-,18-/m1/s1
InChIKeyLXANPQPEAXVJLT-SJLPKXTDSA-N
MW298.39 g/mol
LogP2.66
Rot. Bonds5

About (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134711826) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID134711826
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESC=Cc1cccc(CN2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)c1
InChIInChI=1S/C18H22N2O2/c1-3-14-5-4-6-15(8-14)10-20-11-16(18(21)12-20)9-17-7-13(2)19-22-17/h3-8,16,18,21H,1,9-12H2,2H3/t16-,18-/m1/s1
InChIKeyLXANPQPEAXVJLT-SJLPKXTDSA-N
XLogP2.66
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134706301
(3R,4R)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714581
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466
(3R,4R)-1-[(6-methoxy-3-pyridinyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134695758
(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134701101
(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714318
(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 155917671
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981
(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135096390
(3R,4R)-1-[(5-methyl-1H-imidazol-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134698172
(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134705842

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134711826) is (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is C=Cc1cccc(CN2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is LXANPQPEAXVJLT-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-14-5-4-6-15(8-14)10-20-11-16(18(21)12-20)9-17-7-13(2)19-22-17/h3-8,16,18,21H,1,9-12H2,2H3/t16-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 298.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).