4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol

C16H19ClN2O2 — CID 53009626

IUPAC4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCCc1cc(C2CCCN2Cc2cc(Cl)ccc2O)on1
InChIInChI=1S/C16H19ClN2O2/c1-2-13-9-16(21-18-13)14-4-3-7-19(14)10-11-8-12(17)5-6-15(11)20/h5-6,8-9,14,20H,2-4,7,10H2,1H3
InChIKeyLJXYBBKDEWJRAB-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.93
Rot. Bonds4

About 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol

4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 53009626) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
PubChem CID53009626
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCCc1cc(C2CCCN2Cc2cc(Cl)ccc2O)on1
InChIInChI=1S/C16H19ClN2O2/c1-2-13-9-16(21-18-13)14-4-3-7-19(14)10-11-8-12(17)5-6-15(11)20/h5-6,8-9,14,20H,2-4,7,10H2,1H3
InChIKeyLJXYBBKDEWJRAB-UHFFFAOYSA-N
XLogP3.93
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 93070226
3-ethyl-5-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 53035014
2-ethoxy-6-[[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 95079416
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
3-ethyl-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 53096277
2-[[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 93070281
2-(4-chlorophenyl)-1-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809054
5-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 53034997
5-[(2R)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 95056225
5-[(2S)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95079524
5-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 53009623

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol (CID 53009626) is 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol is CCc1cc(C2CCCN2Cc2cc(Cl)ccc2O)on1.
What is the InChIKey of 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is LJXYBBKDEWJRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-2-13-9-16(21-18-13)14-4-3-7-19(14)10-11-8-12(17)5-6-15(11)20/h5-6,8-9,14,20H,2-4,7,10H2,1H3.
What are the key properties of 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 306.79 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 53009626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).