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

C16H19BrN2O2 — CID 93070226

IUPAC4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCCc1cc([C@@H]2CCCN2Cc2cc(Br)ccc2O)on1
InChIInChI=1S/C16H19BrN2O2/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/t14-/m0/s1
InChIKeyFQOSEHNRGRCORN-AWEZNQCLSA-N
MW351.24 g/mol
LogP4.04
Rot. Bonds4

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

4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 93070226) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
PubChem CID93070226
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCCc1cc([C@@H]2CCCN2Cc2cc(Br)ccc2O)on1
InChIInChI=1S/C16H19BrN2O2/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/t14-/m0/s1
InChIKeyFQOSEHNRGRCORN-AWEZNQCLSA-N
XLogP4.04
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol (CID 93070226) is 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol is CCc1cc([C@@H]2CCCN2Cc2cc(Br)ccc2O)on1.
What is the InChIKey of 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is FQOSEHNRGRCORN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BrN2O2/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/t14-/m0/s1.
What are the key properties of 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol?
4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 351.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 93070226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).